data_16416 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16416 _Entry.Title ; A solution NMR study of the binding kinetics and the internal dynamics of an HIV-1 protease-substrate complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _Entry.Last_release_date 2012-06-06 _Entry.Original_release_date 2012-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Etsuko Katoh . . . 16416 2 John Louis . M. . 16416 3 Toshimasa Yamazaki . . . 16416 4 Angela Gronenborn . M. . 16416 5 Dennis Torchia . A. . 16416 6 Rieko Ishima . . . 16416 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 16416 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 16416 'kinetic rates' 2 16416 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-06-06 2009-07-23 original author . 16416 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16416 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12824484 _Citation.Full_citation . _Citation.Title 'A solution NMR study of the binding kinetics and the internal dynamics of an HIV-1 protease-substrate complex.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 12 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1376 _Citation.Page_last 1385 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Etsuko Katoh . . . 16416 1 2 John Louis . M. . 16416 1 3 Toshimasa Yamazaki . . . 16416 1 4 Angela Gronenborn . M. . 16416 1 5 Dennis Torchia . A. . 16416 1 6 Rieko Ishima . . . 16416 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16416 _Assembly.ID 1 _Assembly.Name 'HIV-PR(D25N)-substrate C complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HIV-PR(D25N) 1 $HIV-PR A . yes native no no . . . 16416 1 2 'substrate C' 2 $substrate_C B . yes native no no . . . 16416 1 3 HIV-PR(D25N) 3 $HIV-PR(D25N) C . yes native no no . . . 16416 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-PR _Entity.Sf_category entity _Entity.Sf_framecode HIV-PR _Entity.Entry_ID 16416 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-PR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PQVTLWKRPLVTIKIGGQLK EALLDTGADDTVIEEMSLPG RWKPKMIGGIGGFIKVRQYD QIIIEIAGHKAIGTVLVGPT PVNVIGRNLLTQIGATLNF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation Q7K,L33I,L63I,C67A,C95A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'HIV-1 protease construct with inactive site PR' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1A94 . "Structural Basis For Specificity Of Retroviral Proteases" . . . . . 100.00 99 96.97 100.00 7.46e-61 . . . . 16416 1 2 no PDB 1DAZ . "Structural And Kinetic Analysis Of Drug Resistant Mutants Of Hiv-1 Protease" . . . . . 100.00 99 96.97 98.99 3.36e-60 . . . . 16416 1 3 no PDB 1DW6 . "Structural And Kinetic Analysis Of Drug Resistant Mutants Of Hiv-1 Protease" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 4 no PDB 1EBK . "Structural And Kinetic Analysis Of Drug Resistant Mutants Of Hiv-1 Protease" . . . . . 100.00 99 96.97 100.00 1.00e-60 . . . . 16416 1 5 no PDB 1FEJ . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 6 no PDB 1FF0 . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 96.97 98.99 3.36e-60 . . . . 16416 1 7 no PDB 1FFF . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease : High Resolution Crystal Structures Of The Mutant Protease" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 8 no PDB 1FFI . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 9 no PDB 1FG6 . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 96.97 100.00 1.08e-60 . . . . 16416 1 10 no PDB 1FG8 . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 96.97 100.00 1.08e-60 . . . . 16416 1 11 no PDB 1FGC . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 12 no PDB 1Q9P . "Solution Structure Of The Mature Hiv-1 Protease Monomer" . . . . . 95.96 95 97.89 100.00 5.82e-58 . . . . 16416 1 13 no PDB 1SDT . "Crystal Structures Of Hiv Protease V82a And L90m Mutants Reveal Changes In Indinavir Binding Site." . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 14 no PDB 1SDU . "Crystal Structures Of Hiv Protease V82a And L90m Mutants Reveal Changes In Indinavir Binding Site." . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 15 no PDB 1SDV . "Crystal Structures Of Hiv Protease V82a And L90m Mutants Reveal Changes In Indinavir Binding Site." . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 16 no PDB 2A1E . "High Resolution Structure Of Hiv-1 Pr With Ts-126" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 17 no PDB 2AOC . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Substrate Analog P2-Nc" . . . . . 100.00 99 98.99 100.00 1.21e-61 . . . . 16416 1 18 no PDB 2AOD . "Crystal Structure Analysis Of Hiv-1 Protease With A Substrate Analog P2-Nc" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 19 no PDB 2AOE . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Substrate Analog Ca-P2" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 20 no PDB 2AOF . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Substrate Analog P1-P6" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 21 no PDB 2AOG . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Substrate Analog P2-Nc" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 22 no PDB 2AOH . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Substrate Analog P6-Pr" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 23 no PDB 2AOI . "Crystal Structure Analysis Of Hiv-1 Protease With A Substrate Analog P1-P6" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 24 no PDB 2AOJ . "Crystal Structure Analysis Of Hiv-1 Protease With A Substrate Analog P6-Pr" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 25 no PDB 2AVM . "Kinetics, Stability, And Structural Changes In High Resolution Crystal Structures Of Hiv-1 Protease With Drug Resistant Mutatio" . . . . . 100.00 99 96.97 100.00 5.44e-61 . . . . 16416 1 26 no PDB 2AVO . "Kinetics, Stability, And Structural Changes In High Resolution Crystal Structures Of Hiv-1 Protease With Drug Resistant Mutatio" . . . . . 100.00 99 96.97 100.00 5.44e-61 . . . . 16416 1 27 no PDB 2AVQ . "Kinetics, Stability, And Structural Changes In High Resolution Crystal Structures Of Hiv-1 Protease With Drug Resistant Mutatio" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 28 no PDB 2AVS . "Kinetics, Stability, And Structural Changes In High Resolution Crystal Structures Of Hiv-1 Protease With Drug Resistant Mutatio" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 29 no PDB 2AVV . "Kinetics, Stability, And Structural Changes In High Resolution Crystal Structures Of Hiv-1 Protease With Drug Resistant Mutatio" . . . . . 100.00 99 96.97 98.99 7.22e-61 . . . . 16416 1 30 no PDB 2F80 . "Hiv-1 Protease Mutant D30n Complexed With Inhibitor Tmc114" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 31 no PDB 2F81 . "Hiv-1 Protease Mutant L90m Complexed With Inhibitor Tmc114" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 32 no PDB 2F8G . "Hiv-1 Protease Mutant I50v Complexed With Inhibitor Tmc114" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 33 no PDB 2G69 . "Structure Of Unliganded Hiv-1 Protease F53l Mutant" . . . . . 100.00 99 96.97 98.99 1.86e-60 . . . . 16416 1 34 no PDB 2HB3 . "Wild-Type Hiv-1 Protease In Complex With Potent Inhibitor Grl06579" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 35 no PDB 2HS1 . "Ultra-High Resolution X-Ray Crystal Structure Of Hiv-1 Protease V32i Mutant With Tmc114 (Darunavir) Inhibitor" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 36 no PDB 2HS2 . "Crystal Structure Of M46l Mutant Of Hiv-1 Protease Complexed With Tmc114 (Darunavir)" . . . . . 100.00 99 96.97 100.00 7.88e-61 . . . . 16416 1 37 no PDB 2IDW . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Potent Non-Peptide Inhibitor (Uic-94017)" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 38 no PDB 2IEN . "Crystal Structure Analysis Of Hiv-1 Protease With A Potent Non-Peptide Inhibitor (Uic-94017)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 39 no PDB 2IEO . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Potent Non-peptide Inhibitor (uic-94017)" . . . . . 100.00 99 98.99 100.00 1.21e-61 . . . . 16416 1 40 no PDB 2NMY . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Inhibitor Saquinavir" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 41 no PDB 2NMZ . "Crystal Structure Analysis Of Hiv-1 Protease Mutant V82a With A Inhibitor Saquinavir" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 42 no PDB 2NNK . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Inhibitor Saquinavir" . . . . . 100.00 99 98.99 100.00 1.21e-61 . . . . 16416 1 43 no PDB 2NNP . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Inhibitor Saquinavir" . . . . . 100.00 99 98.99 100.00 1.21e-61 . . . . 16416 1 44 no PDB 2QCI . "Hiv-1 Protease Mutant D30n With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 45 no PDB 2QD6 . "Hiv-1 Protease Mutant I50v With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 46 no PDB 2QD7 . "Hiv-1 Protease Mutant V82a With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 47 no PDB 2QD8 . "Hiv-1 Protease Mutant I84v With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 98.99 100.00 1.21e-61 . . . . 16416 1 48 no PDB 2Z4O . "Wild Type Hiv-1 Protease With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 49 no PDB 2ZYE . "Structure Of Hiv-1 Protease In Complex With Potent Inhibitor Kni-272 Determined By Neutron Crystallography" . . . . . 98.99 99 97.96 100.00 1.80e-60 . . . . 16416 1 50 no PDB 3A2O . "Crystal Structure Of Hiv-1 Protease Complexed With Kni-1689" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 51 no PDB 3B7V . "Hiv-1 Protease Complexed With Gem-Diol-Amine Tetrahedral Intermediate Nlltqi" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 52 no PDB 3B80 . "Hiv-1 Protease Mutant I54v Complexed With Gem-Diol-Amine Intermediate Nlltqi" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 53 no PDB 3BVA . "Cystal Structure Of Hiv-1 Active Site Mutant D25n And P2-Nc Analog Inhibitor" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 54 no PDB 3BVB . "Cystal Structure Of Hiv-1 Active Site Mutant D25n And Inhibitor Darunavir" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 55 no PDB 3CYW . "Effect Of Flap Mutations On Structure Of Hiv-1 Protease And Inhibition By Saquinavir And Darunavir" . . . . . 100.00 99 96.97 98.99 2.85e-60 . . . . 16416 1 56 no PDB 3CYX . "Crystal Structure Of Hiv-1 Mutant I50v And Inhibitor Saquinavira" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 57 no PDB 3D1X . "Crystal Structure Of Hiv-1 Mutant I54m And Inhibitor Saquinavir" . . . . . 100.00 99 96.97 100.00 4.47e-61 . . . . 16416 1 58 no PDB 3D1Y . "Crystal Structure Of Hiv-1 Mutant I54v And Inhibitor Saquina" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 59 no PDB 3D1Z . "Crystal Structure Of Hiv-1 Mutant I54m And Inhibitor Darunavir" . . . . . 100.00 99 96.97 100.00 4.47e-61 . . . . 16416 1 60 no PDB 3D20 . "Crystal Structure Of Hiv-1 Mutant I54v And Inhibitor Darunavia" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 61 no PDB 3DJK . "Wild Type Hiv-1 Protease With Potent Antiviral Inhibitor Grl-0255a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 62 no PDB 3DK1 . "Wild Type Hiv-1 Protease With Potent Antiviral Inhibitor Grl-0105a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 63 no PDB 3FX5 . "Structure Of Hiv-1 Protease In Complex With Potent Inhibitor Kni-272 Determined By High Resolution X-ray Crystallography" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 64 no PDB 3H5B . "Crystal Structure Of Wild Type Hiv-1 Protease With Novel P1'-Ligand Grl-02031" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 65 no PDB 3I6O . "Crystal Structure Of Wild Type Hiv-1 Protease With Macrocyclic Inhibitor Grl-0216a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 66 no PDB 3JVW . "Hiv-1 Protease Mutant G86a With Symmetric Inhibitor Dmp323" . . . . . 100.00 99 96.97 98.99 6.69e-61 . . . . 16416 1 67 no PDB 3JVY . "Hiv-1 Protease Mutant G86a With Darunavir" . . . . . 100.00 99 96.97 98.99 6.69e-61 . . . . 16416 1 68 no PDB 3JW2 . "Hiv-1 Protease Mutant G86s With Darunavir" . . . . . 100.00 99 96.97 98.99 7.22e-61 . . . . 16416 1 69 no PDB 3K4V . "New Crystal Form Of Hiv-1 Protease/saquinavir Structure Reveals Carbamylation Of N-terminal Proline" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 70 no PDB 3NDT . "Hiv-1 Protease Saquinavir:ritonavir 1:1 Complex Structure" . . . . . 100.00 100 97.98 100.00 2.12e-61 . . . . 16416 1 71 no PDB 3NDU . "Hiv-1 Protease Saquinavir:ritonavir 1:5 Complex Structure" . . . . . 100.00 100 97.98 100.00 2.12e-61 . . . . 16416 1 72 no PDB 3NDW . "Hiv-1 Protease Saquinavir:ritonavir 1:15 Complex Structure" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 73 no PDB 3NDX . "Hiv-1 Protease Saquinavir:ritonavir 1:50 Complex Structure" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 74 no PDB 3NU3 . "Wild Type Hiv-1 Protease With Antiviral Drug Amprenavir" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 75 no PDB 3NU4 . "Crystal Structure Of Hiv-1 Protease Mutant V32i With Antiviral Drug Amprenavir" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 76 no PDB 3NU5 . "Crystal Structure Of Hiv-1 Protease Mutant I50v With Antiviral Drug Amprenavir" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 77 no PDB 3NU6 . "Crystal Structure Of Hiv-1 Protease Mutant I54m With Antiviral Drug Amprenavir" . . . . . 100.00 99 96.97 100.00 4.47e-61 . . . . 16416 1 78 no PDB 3NU9 . "Crystal Structure Of Hiv-1 Protease Mutant I84v With Antiviral Drug Amprenavir" . . . . . 100.00 99 98.99 100.00 1.21e-61 . . . . 16416 1 79 no PDB 3NUJ . "Crystal Structure Of Hiv-1 Protease Mutant I54v With Antiviral Drug Amprenavir" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 80 no PDB 3NUO . "Crystal Structure Of Hiv-1 Protease Mutant L90m With Antiviral Drug Amprenavir" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 81 no PDB 3OK9 . "Crystal Structure Of Wild-Type Hiv-1 Protease With New Oxatricyclic Designed Inhibitor Grl-0519a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 82 no PDB 3OXC . "Wild Type Hiv-1 Protease With Antiviral Drug Saquinavir" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 83 no PDB 3PWM . "Hiv-1 Protease Mutant L76v With Darunavir" . . . . . 100.00 99 96.97 100.00 7.38e-61 . . . . 16416 1 84 no PDB 3PWR . "Hiv-1 Protease Mutant L76v Complexed With Saquinavir" . . . . . 100.00 99 96.97 100.00 7.38e-61 . . . . 16416 1 85 no PDB 3QAA . "Hiv-1 Wild Type Protease With A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 86 no PDB 3ST5 . "Crystal Structure Of Wild-Type Hiv-1 Protease With C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 87 no PDB 3TKG . "Crystal Structure Of Hiv Model Protease PrecursorSAQUINAVIR COMPLEX" . . . . . 100.00 103 97.98 100.00 1.62e-61 . . . . 16416 1 88 no PDB 3TKW . "Crystal Structure Of Hiv Protease Model PrecursorDARUNAVIR COMPLEX" . . . . . 100.00 103 97.98 100.00 1.62e-61 . . . . 16416 1 89 no PDB 3TL9 . "Crystal Structure Of Hiv Protease Model PrecursorSAQUINAVIR COMPLEX" . . . . . 100.00 103 97.98 100.00 1.62e-61 . . . . 16416 1 90 no PDB 3TOF . "Hiv-1 Protease - Epoxydic Inhibitor Complex (Ph 6 - Orthorombic Crystal Form P212121)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 91 no PDB 3TOG . "Hiv-1 Protease - Epoxydic Inhibitor Complex (ph 9 - Monoclinic Crystal Form P21)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 92 no PDB 3TOH . "Hiv-1 Protease - Epoxydic Inhibitor Complex (ph 9 - Orthorombic Crystal Form P212121)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 93 no PDB 3VF5 . "Crystal Structure Of Hiv-1 Protease Mutant I47v With Novel P1'-ligands Grl-02031" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 94 no PDB 3VF7 . "Crystal Structure Of Hiv-1 Protease Mutant L76v With Novel P1'-ligands Grl-02031" . . . . . 100.00 99 96.97 100.00 7.38e-61 . . . . 16416 1 95 no PDB 3VFA . "Crystal Structure Of Hiv-1 Protease Mutant V82a With Novel P1'-ligands Grl-02031" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 96 no PDB 3VFB . "Crystal Structure Of Hiv-1 Protease Mutant N88d With Novel P1'-ligands Grl-02031" . . . . . 100.00 99 96.97 100.00 1.08e-60 . . . . 16416 1 97 no PDB 4DFG . "Crystal Structure Of Wild-Type Hiv-1 Protease With Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 98 no PDB 4EJ8 . "Apo Hiv Protease (pr) Dimer In Closed Form With Fragment 1f1 In The Outside/top Of Flap" . . . . . 100.00 99 96.97 100.00 8.23e-61 . . . . 16416 1 99 no PDB 4EJL . "Apo Hiv Protease (pr) Dimer In Closed Form With Fragment 1f1-n In The Outside/top Of Flap" . . . . . 100.00 99 96.97 100.00 8.23e-61 . . . . 16416 1 100 no PDB 4FL8 . "Hiv-1 Protease Complexed With Gem-Diol-Amine Tetrahedral Intermediate" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 101 no PDB 4FLG . "Hiv-1 Protease Mutant I47v Complexed With Reaction Intermediate" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 102 no PDB 4FM6 . "Hiv-1 Protease Mutant V32i Complexed With Reaction Intermediate" . . . . . 100.00 99 96.97 100.00 3.75e-61 . . . . 16416 1 103 no PDB 4HDB . "Crystal Structure Of Hiv-1 Protease Mutants D30n Complexed With Inhibitor Grl-0519" . . . . . 100.00 99 96.97 100.00 9.28e-61 . . . . 16416 1 104 no PDB 4HDF . "Crystal Structure Of Hiv-1 Protease Mutants V82a Complexed With Inhibitor Grl-0519" . . . . . 100.00 99 96.97 98.99 6.48e-61 . . . . 16416 1 105 no PDB 4HDP . "Crystal Structure Of Hiv-1 Protease Mutants I50v Complexed With Inhibitor Grl-0519" . . . . . 100.00 99 96.97 100.00 3.15e-61 . . . . 16416 1 106 no PDB 4HE9 . "Crystal Structure Of Hiv-1 Protease Mutants I54m Complexed With Inhibitor Grl-0519" . . . . . 100.00 99 96.97 100.00 4.47e-61 . . . . 16416 1 107 no PDB 4HEG . "Crystal Structure Of Hiv-1 Protease Mutants R8q Complexed With Inhibitor Grl-0519" . . . . . 100.00 99 96.97 100.00 1.00e-60 . . . . 16416 1 108 no PDB 4KB9 . "Crystal Structure Of Wild-type Hiv-1 Protease With Novel Tricyclic P2- Ligands Grl-0739a" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 109 no PDB 4U8W . "Hiv-1 Wild Type Protease With Grl-050-10a (a Gem-difluoro-bis- Tetrahydrofuran As P2-ligand)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 110 no PDB 4ZIP . "Hiv-1 Wild Type Protease With Grl-0648a (a Isophthalamide-derived P2- Ligand)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 111 no PDB 4ZLS . "Hiv-1 Wild Type Protease With Grl-096-13a (a Boc-derivative P2-ligand, 3,-5-dimethylbiphenyl P1-ligand)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 112 no PDB 5BRY . "Hiv-1 Wild Type Protease With Grl-011-11a (a Methylamine Bis- Tetrahydrofuran P2-ligand, Sulfonamide Isostere Derivate)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 113 no PDB 5BS4 . "Hiv-1 Wild Type Protease With Grl-047-11a (a Methylamine Bis- Tetrahydrofuran P2-ligand, 4-amino Sulfonamide Derivative)" . . . . . 100.00 99 97.98 100.00 2.06e-61 . . . . 16416 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 16416 1 2 . GLN . 16416 1 3 . VAL . 16416 1 4 . THR . 16416 1 5 . LEU . 16416 1 6 . TRP . 16416 1 7 . LYS . 16416 1 8 . ARG . 16416 1 9 . PRO . 16416 1 10 . LEU . 16416 1 11 . VAL . 16416 1 12 . THR . 16416 1 13 . ILE . 16416 1 14 . LYS . 16416 1 15 . ILE . 16416 1 16 . GLY . 16416 1 17 . GLY . 16416 1 18 . GLN . 16416 1 19 . LEU . 16416 1 20 . LYS . 16416 1 21 . GLU . 16416 1 22 . ALA . 16416 1 23 . LEU . 16416 1 24 . LEU . 16416 1 25 . ASP . 16416 1 26 . THR . 16416 1 27 . GLY . 16416 1 28 . ALA . 16416 1 29 . ASP . 16416 1 30 . ASP . 16416 1 31 . THR . 16416 1 32 . VAL . 16416 1 33 . ILE . 16416 1 34 . GLU . 16416 1 35 . GLU . 16416 1 36 . MET . 16416 1 37 . SER . 16416 1 38 . LEU . 16416 1 39 . PRO . 16416 1 40 . GLY . 16416 1 41 . ARG . 16416 1 42 . TRP . 16416 1 43 . LYS . 16416 1 44 . PRO . 16416 1 45 . LYS . 16416 1 46 . MET . 16416 1 47 . ILE . 16416 1 48 . GLY . 16416 1 49 . GLY . 16416 1 50 . ILE . 16416 1 51 . GLY . 16416 1 52 . GLY . 16416 1 53 . PHE . 16416 1 54 . ILE . 16416 1 55 . LYS . 16416 1 56 . VAL . 16416 1 57 . ARG . 16416 1 58 . GLN . 16416 1 59 . TYR . 16416 1 60 . ASP . 16416 1 61 . GLN . 16416 1 62 . ILE . 16416 1 63 . ILE . 16416 1 64 . ILE . 16416 1 65 . GLU . 16416 1 66 . ILE . 16416 1 67 . ALA . 16416 1 68 . GLY . 16416 1 69 . HIS . 16416 1 70 . LYS . 16416 1 71 . ALA . 16416 1 72 . ILE . 16416 1 73 . GLY . 16416 1 74 . THR . 16416 1 75 . VAL . 16416 1 76 . LEU . 16416 1 77 . VAL . 16416 1 78 . GLY . 16416 1 79 . PRO . 16416 1 80 . THR . 16416 1 81 . PRO . 16416 1 82 . VAL . 16416 1 83 . ASN . 16416 1 84 . VAL . 16416 1 85 . ILE . 16416 1 86 . GLY . 16416 1 87 . ARG . 16416 1 88 . ASN . 16416 1 89 . LEU . 16416 1 90 . LEU . 16416 1 91 . THR . 16416 1 92 . GLN . 16416 1 93 . ILE . 16416 1 94 . GLY . 16416 1 95 . ALA . 16416 1 96 . THR . 16416 1 97 . LEU . 16416 1 98 . ASN . 16416 1 99 . PHE . 16416 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 16416 1 . GLN 2 2 16416 1 . VAL 3 3 16416 1 . THR 4 4 16416 1 . LEU 5 5 16416 1 . TRP 6 6 16416 1 . LYS 7 7 16416 1 . ARG 8 8 16416 1 . PRO 9 9 16416 1 . LEU 10 10 16416 1 . VAL 11 11 16416 1 . THR 12 12 16416 1 . ILE 13 13 16416 1 . LYS 14 14 16416 1 . ILE 15 15 16416 1 . GLY 16 16 16416 1 . GLY 17 17 16416 1 . GLN 18 18 16416 1 . LEU 19 19 16416 1 . LYS 20 20 16416 1 . GLU 21 21 16416 1 . ALA 22 22 16416 1 . LEU 23 23 16416 1 . LEU 24 24 16416 1 . ASP 25 25 16416 1 . THR 26 26 16416 1 . GLY 27 27 16416 1 . ALA 28 28 16416 1 . ASP 29 29 16416 1 . ASP 30 30 16416 1 . THR 31 31 16416 1 . VAL 32 32 16416 1 . ILE 33 33 16416 1 . GLU 34 34 16416 1 . GLU 35 35 16416 1 . MET 36 36 16416 1 . SER 37 37 16416 1 . LEU 38 38 16416 1 . PRO 39 39 16416 1 . GLY 40 40 16416 1 . ARG 41 41 16416 1 . TRP 42 42 16416 1 . LYS 43 43 16416 1 . PRO 44 44 16416 1 . LYS 45 45 16416 1 . MET 46 46 16416 1 . ILE 47 47 16416 1 . GLY 48 48 16416 1 . GLY 49 49 16416 1 . ILE 50 50 16416 1 . GLY 51 51 16416 1 . GLY 52 52 16416 1 . PHE 53 53 16416 1 . ILE 54 54 16416 1 . LYS 55 55 16416 1 . VAL 56 56 16416 1 . ARG 57 57 16416 1 . GLN 58 58 16416 1 . TYR 59 59 16416 1 . ASP 60 60 16416 1 . GLN 61 61 16416 1 . ILE 62 62 16416 1 . ILE 63 63 16416 1 . ILE 64 64 16416 1 . GLU 65 65 16416 1 . ILE 66 66 16416 1 . ALA 67 67 16416 1 . GLY 68 68 16416 1 . HIS 69 69 16416 1 . LYS 70 70 16416 1 . ALA 71 71 16416 1 . ILE 72 72 16416 1 . GLY 73 73 16416 1 . THR 74 74 16416 1 . VAL 75 75 16416 1 . LEU 76 76 16416 1 . VAL 77 77 16416 1 . GLY 78 78 16416 1 . PRO 79 79 16416 1 . THR 80 80 16416 1 . PRO 81 81 16416 1 . VAL 82 82 16416 1 . ASN 83 83 16416 1 . VAL 84 84 16416 1 . ILE 85 85 16416 1 . GLY 86 86 16416 1 . ARG 87 87 16416 1 . ASN 88 88 16416 1 . LEU 89 89 16416 1 . LEU 90 90 16416 1 . THR 91 91 16416 1 . GLN 92 92 16416 1 . ILE 93 93 16416 1 . GLY 94 94 16416 1 . ALA 95 95 16416 1 . THR 96 96 16416 1 . LEU 97 97 16416 1 . ASN 98 98 16416 1 . PHE 99 99 16416 1 stop_ save_ save_substrate_C _Entity.Sf_category entity _Entity.Sf_framecode substrate_C _Entity.Entry_ID 16416 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name substrate_C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code KARVXXQAX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'residues 5,9 are Norleucine. residue 6 is nitrophenylalanine' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 16416 2 2 . ALA . 16416 2 3 . ARG . 16416 2 4 . VAL . 16416 2 5 . NLE . 16416 2 6 . PPN . 16416 2 7 . GLN . 16416 2 8 . ALA . 16416 2 9 . NLE . 16416 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 16416 2 . ALA 2 2 16416 2 . ARG 3 3 16416 2 . VAL 4 4 16416 2 . NLE 5 5 16416 2 . PPN 6 6 16416 2 . GLN 7 7 16416 2 . ALA 8 8 16416 2 . NLE 9 9 16416 2 stop_ save_ save_HIV-PR(D25N) _Entity.Sf_category entity _Entity.Sf_framecode HIV-PR(D25N) _Entity.Entry_ID 16416 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name HIV-PR(D25N) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PQVTLWKRPLVTIKIGGQLK EALLNTGADDTVIEEMSLPG RWKPKMIGGIGGFIKVRQYD QIIIEIAGHKAIGTVLVGPT PVNVIGRNLLTQIGATLNF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation Q7K,D25N,L33I,L63I,C67A,C95A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'HIV-1 protease construct with active site PR' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1FGC . "Structural Implications Of Drug Resistant Mutants Of Hiv-1 Protease: High Resolution Crystal Structures Of The Mutant ProteaseS" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 2 no PDB 1SDT . "Crystal Structures Of Hiv Protease V82a And L90m Mutants Reveal Changes In Indinavir Binding Site." . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 3 no PDB 2A1E . "High Resolution Structure Of Hiv-1 Pr With Ts-126" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 4 no PDB 2AOC . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Substrate Analog P2-Nc" . . . . . 100.00 99 97.98 100.00 3.39e-61 . . . . 16416 3 5 no PDB 2AOD . "Crystal Structure Analysis Of Hiv-1 Protease With A Substrate Analog P2-Nc" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 6 no PDB 2AOI . "Crystal Structure Analysis Of Hiv-1 Protease With A Substrate Analog P1-P6" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 7 no PDB 2AOJ . "Crystal Structure Analysis Of Hiv-1 Protease With A Substrate Analog P6-Pr" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 8 no PDB 2HB3 . "Wild-Type Hiv-1 Protease In Complex With Potent Inhibitor Grl06579" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 9 no PDB 2IEN . "Crystal Structure Analysis Of Hiv-1 Protease With A Potent Non-Peptide Inhibitor (Uic-94017)" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 10 no PDB 2IEO . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Potent Non-peptide Inhibitor (uic-94017)" . . . . . 100.00 99 97.98 100.00 3.39e-61 . . . . 16416 3 11 no PDB 2NNK . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Inhibitor Saquinavir" . . . . . 100.00 99 97.98 100.00 3.39e-61 . . . . 16416 3 12 no PDB 2NNP . "Crystal Structure Analysis Of Hiv-1 Protease Mutant I84v With A Inhibitor Saquinavir" . . . . . 100.00 99 97.98 100.00 3.39e-61 . . . . 16416 3 13 no PDB 2QD8 . "Hiv-1 Protease Mutant I84v With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 97.98 100.00 3.39e-61 . . . . 16416 3 14 no PDB 2Z4O . "Wild Type Hiv-1 Protease With Potent Antiviral Inhibitor Grl-98065" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 15 no PDB 2ZYE . "Structure Of Hiv-1 Protease In Complex With Potent Inhibitor Kni-272 Determined By Neutron Crystallography" . . . . . 98.99 99 96.94 100.00 4.85e-60 . . . . 16416 3 16 no PDB 3A2O . "Crystal Structure Of Hiv-1 Protease Complexed With Kni-1689" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 17 no PDB 3B7V . "Hiv-1 Protease Complexed With Gem-Diol-Amine Tetrahedral Intermediate Nlltqi" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 18 no PDB 3BVA . "Cystal Structure Of Hiv-1 Active Site Mutant D25n And P2-Nc Analog Inhibitor" . . . . . 100.00 99 97.98 100.00 1.37e-61 . . . . 16416 3 19 no PDB 3BVB . "Cystal Structure Of Hiv-1 Active Site Mutant D25n And Inhibitor Darunavir" . . . . . 100.00 99 97.98 100.00 1.37e-61 . . . . 16416 3 20 no PDB 3DJK . "Wild Type Hiv-1 Protease With Potent Antiviral Inhibitor Grl-0255a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 21 no PDB 3DK1 . "Wild Type Hiv-1 Protease With Potent Antiviral Inhibitor Grl-0105a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 22 no PDB 3FX5 . "Structure Of Hiv-1 Protease In Complex With Potent Inhibitor Kni-272 Determined By High Resolution X-ray Crystallography" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 23 no PDB 3H5B . "Crystal Structure Of Wild Type Hiv-1 Protease With Novel P1'-Ligand Grl-02031" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 24 no PDB 3I6O . "Crystal Structure Of Wild Type Hiv-1 Protease With Macrocyclic Inhibitor Grl-0216a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 25 no PDB 3K4V . "New Crystal Form Of Hiv-1 Protease/saquinavir Structure Reveals Carbamylation Of N-terminal Proline" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 26 no PDB 3NDT . "Hiv-1 Protease Saquinavir:ritonavir 1:1 Complex Structure" . . . . . 100.00 100 96.97 100.00 6.51e-61 . . . . 16416 3 27 no PDB 3NDU . "Hiv-1 Protease Saquinavir:ritonavir 1:5 Complex Structure" . . . . . 100.00 100 96.97 100.00 6.51e-61 . . . . 16416 3 28 no PDB 3NDW . "Hiv-1 Protease Saquinavir:ritonavir 1:15 Complex Structure" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 29 no PDB 3NDX . "Hiv-1 Protease Saquinavir:ritonavir 1:50 Complex Structure" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 30 no PDB 3NU3 . "Wild Type Hiv-1 Protease With Antiviral Drug Amprenavir" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 31 no PDB 3NU9 . "Crystal Structure Of Hiv-1 Protease Mutant I84v With Antiviral Drug Amprenavir" . . . . . 100.00 99 97.98 100.00 3.39e-61 . . . . 16416 3 32 no PDB 3OK9 . "Crystal Structure Of Wild-Type Hiv-1 Protease With New Oxatricyclic Designed Inhibitor Grl-0519a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 33 no PDB 3OXC . "Wild Type Hiv-1 Protease With Antiviral Drug Saquinavir" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 34 no PDB 3QAA . "Hiv-1 Wild Type Protease With A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 35 no PDB 3ST5 . "Crystal Structure Of Wild-Type Hiv-1 Protease With C3-Substituted Hexahydrocyclopentafuranyl Urethane As P2-Ligand, Grl-0489a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 36 no PDB 3TKG . "Crystal Structure Of Hiv Model Protease PrecursorSAQUINAVIR COMPLEX" . . . . . 100.00 103 96.97 100.00 5.14e-61 . . . . 16416 3 37 no PDB 3TKW . "Crystal Structure Of Hiv Protease Model PrecursorDARUNAVIR COMPLEX" . . . . . 100.00 103 96.97 100.00 5.14e-61 . . . . 16416 3 38 no PDB 3TL9 . "Crystal Structure Of Hiv Protease Model PrecursorSAQUINAVIR COMPLEX" . . . . . 100.00 103 96.97 100.00 5.14e-61 . . . . 16416 3 39 no PDB 3TOF . "Hiv-1 Protease - Epoxydic Inhibitor Complex (Ph 6 - Orthorombic Crystal Form P212121)" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 40 no PDB 3TOG . "Hiv-1 Protease - Epoxydic Inhibitor Complex (ph 9 - Monoclinic Crystal Form P21)" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 41 no PDB 3TOH . "Hiv-1 Protease - Epoxydic Inhibitor Complex (ph 9 - Orthorombic Crystal Form P212121)" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 42 no PDB 4DFG . "Crystal Structure Of Wild-Type Hiv-1 Protease With Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 43 no PDB 4FL8 . "Hiv-1 Protease Complexed With Gem-Diol-Amine Tetrahedral Intermediate" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 44 no PDB 4KB9 . "Crystal Structure Of Wild-type Hiv-1 Protease With Novel Tricyclic P2- Ligands Grl-0739a" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 45 no PDB 4U8W . "Hiv-1 Wild Type Protease With Grl-050-10a (a Gem-difluoro-bis- Tetrahydrofuran As P2-ligand)" . . . . . 100.00 99 96.97 100.00 6.32e-61 . . . . 16416 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 16416 3 2 . GLN . 16416 3 3 . VAL . 16416 3 4 . THR . 16416 3 5 . LEU . 16416 3 6 . TRP . 16416 3 7 . LYS . 16416 3 8 . ARG . 16416 3 9 . PRO . 16416 3 10 . LEU . 16416 3 11 . VAL . 16416 3 12 . THR . 16416 3 13 . ILE . 16416 3 14 . LYS . 16416 3 15 . ILE . 16416 3 16 . GLY . 16416 3 17 . GLY . 16416 3 18 . GLN . 16416 3 19 . LEU . 16416 3 20 . LYS . 16416 3 21 . GLU . 16416 3 22 . ALA . 16416 3 23 . LEU . 16416 3 24 . LEU . 16416 3 25 . ASN . 16416 3 26 . THR . 16416 3 27 . GLY . 16416 3 28 . ALA . 16416 3 29 . ASP . 16416 3 30 . ASP . 16416 3 31 . THR . 16416 3 32 . VAL . 16416 3 33 . ILE . 16416 3 34 . GLU . 16416 3 35 . GLU . 16416 3 36 . MET . 16416 3 37 . SER . 16416 3 38 . LEU . 16416 3 39 . PRO . 16416 3 40 . GLY . 16416 3 41 . ARG . 16416 3 42 . TRP . 16416 3 43 . LYS . 16416 3 44 . PRO . 16416 3 45 . LYS . 16416 3 46 . MET . 16416 3 47 . ILE . 16416 3 48 . GLY . 16416 3 49 . GLY . 16416 3 50 . ILE . 16416 3 51 . GLY . 16416 3 52 . GLY . 16416 3 53 . PHE . 16416 3 54 . ILE . 16416 3 55 . LYS . 16416 3 56 . VAL . 16416 3 57 . ARG . 16416 3 58 . GLN . 16416 3 59 . TYR . 16416 3 60 . ASP . 16416 3 61 . GLN . 16416 3 62 . ILE . 16416 3 63 . ILE . 16416 3 64 . ILE . 16416 3 65 . GLU . 16416 3 66 . ILE . 16416 3 67 . ALA . 16416 3 68 . GLY . 16416 3 69 . HIS . 16416 3 70 . LYS . 16416 3 71 . ALA . 16416 3 72 . ILE . 16416 3 73 . GLY . 16416 3 74 . THR . 16416 3 75 . VAL . 16416 3 76 . LEU . 16416 3 77 . VAL . 16416 3 78 . GLY . 16416 3 79 . PRO . 16416 3 80 . THR . 16416 3 81 . PRO . 16416 3 82 . VAL . 16416 3 83 . ASN . 16416 3 84 . VAL . 16416 3 85 . ILE . 16416 3 86 . GLY . 16416 3 87 . ARG . 16416 3 88 . ASN . 16416 3 89 . LEU . 16416 3 90 . LEU . 16416 3 91 . THR . 16416 3 92 . GLN . 16416 3 93 . ILE . 16416 3 94 . GLY . 16416 3 95 . ALA . 16416 3 96 . THR . 16416 3 97 . LEU . 16416 3 98 . ASN . 16416 3 99 . PHE . 16416 3 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 16416 3 . GLN 2 2 16416 3 . VAL 3 3 16416 3 . THR 4 4 16416 3 . LEU 5 5 16416 3 . TRP 6 6 16416 3 . LYS 7 7 16416 3 . ARG 8 8 16416 3 . PRO 9 9 16416 3 . LEU 10 10 16416 3 . VAL 11 11 16416 3 . THR 12 12 16416 3 . ILE 13 13 16416 3 . LYS 14 14 16416 3 . ILE 15 15 16416 3 . GLY 16 16 16416 3 . GLY 17 17 16416 3 . GLN 18 18 16416 3 . LEU 19 19 16416 3 . LYS 20 20 16416 3 . GLU 21 21 16416 3 . ALA 22 22 16416 3 . LEU 23 23 16416 3 . LEU 24 24 16416 3 . ASN 25 25 16416 3 . THR 26 26 16416 3 . GLY 27 27 16416 3 . ALA 28 28 16416 3 . ASP 29 29 16416 3 . ASP 30 30 16416 3 . THR 31 31 16416 3 . VAL 32 32 16416 3 . ILE 33 33 16416 3 . GLU 34 34 16416 3 . GLU 35 35 16416 3 . MET 36 36 16416 3 . SER 37 37 16416 3 . LEU 38 38 16416 3 . PRO 39 39 16416 3 . GLY 40 40 16416 3 . ARG 41 41 16416 3 . TRP 42 42 16416 3 . LYS 43 43 16416 3 . PRO 44 44 16416 3 . LYS 45 45 16416 3 . MET 46 46 16416 3 . ILE 47 47 16416 3 . GLY 48 48 16416 3 . GLY 49 49 16416 3 . ILE 50 50 16416 3 . GLY 51 51 16416 3 . GLY 52 52 16416 3 . PHE 53 53 16416 3 . ILE 54 54 16416 3 . LYS 55 55 16416 3 . VAL 56 56 16416 3 . ARG 57 57 16416 3 . GLN 58 58 16416 3 . TYR 59 59 16416 3 . ASP 60 60 16416 3 . GLN 61 61 16416 3 . ILE 62 62 16416 3 . ILE 63 63 16416 3 . ILE 64 64 16416 3 . GLU 65 65 16416 3 . ILE 66 66 16416 3 . ALA 67 67 16416 3 . GLY 68 68 16416 3 . HIS 69 69 16416 3 . LYS 70 70 16416 3 . ALA 71 71 16416 3 . ILE 72 72 16416 3 . GLY 73 73 16416 3 . THR 74 74 16416 3 . VAL 75 75 16416 3 . LEU 76 76 16416 3 . VAL 77 77 16416 3 . GLY 78 78 16416 3 . PRO 79 79 16416 3 . THR 80 80 16416 3 . PRO 81 81 16416 3 . VAL 82 82 16416 3 . ASN 83 83 16416 3 . VAL 84 84 16416 3 . ILE 85 85 16416 3 . GLY 86 86 16416 3 . ARG 87 87 16416 3 . ASN 88 88 16416 3 . LEU 89 89 16416 3 . LEU 90 90 16416 3 . THR 91 91 16416 3 . GLN 92 92 16416 3 . ILE 93 93 16416 3 . GLY 94 94 16416 3 . ALA 95 95 16416 3 . THR 96 96 16416 3 . LEU 97 97 16416 3 . ASN 98 98 16416 3 . PHE 99 99 16416 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16416 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HIV-PR . 12721 virus . HIV HIV . . . . . . . . . . . . . . . . . . . . . . . . . . . 16416 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16416 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HIV-PR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 16416 1 2 3 $HIV-PR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 16416 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 16416 _Chem_comp.ID NLE _Chem_comp.Provenance . _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 4 13:19:04 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16416 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16416 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16416 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 16416 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 16416 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 16416 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 16416 NLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16416 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 16416 NLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 16416 NLE CA . CA . . C . . S 0 . . . . no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 16416 NLE C . C . . C . . N 0 . . . . no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 16416 NLE O . O . . O . . N 0 . . . . no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 16416 NLE OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 16416 NLE CB . CB . . C . . N 0 . . . . no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 16416 NLE CG . CG . . C . . N 0 . . . . no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 16416 NLE CD . CD . . C . . N 0 . . . . no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 16416 NLE CE . CE . . C . . N 0 . . . . no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 16416 NLE H . H . . H . . N 0 . . . . no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 16416 NLE HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 16416 NLE HA . HA . . H . . N 0 . . . . no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 16416 NLE HXT . HXT . . H . . N 0 . . . . no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 16416 NLE HB2 . HB2 . . H . . N 0 . . . . no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 16416 NLE HB3 . HB3 . . H . . N 0 . . . . no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 16416 NLE HG2 . HG2 . . H . . N 0 . . . . no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 16416 NLE HG3 . HG3 . . H . . N 0 . . . . no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 16416 NLE HD2 . HD2 . . H . . N 0 . . . . no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 16416 NLE HD3 . HD3 . . H . . N 0 . . . . no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 16416 NLE HE1 . HE1 . . H . . N 0 . . . . no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 16416 NLE HE2 . HE2 . . H . . N 0 . . . . no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 16416 NLE HE3 . HE3 . . H . . N 0 . . . . no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 16416 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16416 NLE 2 . SING N H no N 2 . 16416 NLE 3 . SING N HN2 no N 3 . 16416 NLE 4 . SING CA C no N 4 . 16416 NLE 5 . SING CA CB no N 5 . 16416 NLE 6 . SING CA HA no N 6 . 16416 NLE 7 . DOUB C O no N 7 . 16416 NLE 8 . SING C OXT no N 8 . 16416 NLE 9 . SING OXT HXT no N 9 . 16416 NLE 10 . SING CB CG no N 10 . 16416 NLE 11 . SING CB HB2 no N 11 . 16416 NLE 12 . SING CB HB3 no N 12 . 16416 NLE 13 . SING CG CD no N 13 . 16416 NLE 14 . SING CG HG2 no N 14 . 16416 NLE 15 . SING CG HG3 no N 15 . 16416 NLE 16 . SING CD CE no N 16 . 16416 NLE 17 . SING CD HD2 no N 17 . 16416 NLE 18 . SING CD HD3 no N 18 . 16416 NLE 19 . SING CE HE1 no N 19 . 16416 NLE 20 . SING CE HE2 no N 20 . 16416 NLE 21 . SING CE HE3 no N 21 . 16416 NLE stop_ save_ save_chem_comp_PPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PPN _Chem_comp.Entry_ID 16416 _Chem_comp.ID PPN _Chem_comp.Provenance . _Chem_comp.Name PARA-NITROPHENYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code PPN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PHE _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H10 N2 O4' _Chem_comp.Formula_weight 210.187 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 4 13:19:44 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1CC(C(=O)O)N)[N+](=O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 16416 PPN c1cc(ccc1C[C@@H](C(=O)O)N)[N+](=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16416 PPN GTVVZTAFGPQSPC-QMMMGPOBSA-N InChIKey InChI 1.03 16416 PPN InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1 InChI InChI 1.03 16416 PPN N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16416 PPN N[CH](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O SMILES CACTVS 3.341 16416 PPN [O-][N+](=O)c1ccc(cc1)CC(N)C(=O)O SMILES ACDLabs 10.04 16416 PPN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-nitrophenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16416 PPN 4-nitro-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 16416 PPN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . -18.306 . -0.644 . -0.489 . -0.145 -1.789 0.316 1 . 16416 PPN CA . CA . . C . . S 0 . . . . no no . . . . -18.666 . -2.046 . -0.600 . 1.036 -2.137 1.067 2 . 16416 PPN C . C . . C . . N 0 . . . . no no . . . . -19.814 . -2.094 . -1.585 . 0.803 -3.383 1.909 3 . 16416 PPN O . O . . O . . N 0 . . . . no no . . . . -20.643 . -1.200 . -1.507 . -0.276 -3.644 2.429 4 . 16416 PPN OXT . OXT . . O . . N 0 . . . . no yes . . . . -19.774 . -3.048 . -2.510 . 1.882 -4.192 2.038 5 . 16416 PPN CB . CB . . C . . N 0 . . . . no no . . . . -19.145 . -2.682 . 0.756 . 1.484 -0.975 1.962 6 . 16416 PPN CG . CG . . C . . N 0 . . . . yes no . . . . -19.810 . -4.050 . 0.573 . 2.940 -1.060 2.353 7 . 16416 PPN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . -19.140 . -5.137 . 0.010 . 3.295 -1.737 3.508 8 . 16416 PPN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . -21.158 . -4.167 . 0.853 . 3.895 -0.458 1.548 9 . 16416 PPN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . -19.826 . -6.316 . -0.292 . 4.640 -1.816 3.869 10 . 16416 PPN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . -21.836 . -5.337 . 0.554 . 5.240 -0.537 1.909 11 . 16416 PPN CZ . CZ . . C . . N 0 . . . . yes no . . . . -21.197 . -6.431 . -0.038 . 5.613 -1.216 3.069 12 . 16416 PPN N1 . N1 . . N . . N 1 . . . . no no . . . . -22.003 . -7.614 . -0.523 . 6.982 -1.296 3.436 13 . 16416 PPN O1 . O1 . . O . . N 0 . . . . no no . . . . -23.190 . -7.501 . -0.369 . 7.841 -0.750 2.702 14 . 16416 PPN O2 . O2 . . O . . N -1 . . . . no no . . . . -21.369 . -8.523 . -0.997 . 7.296 -1.912 4.483 15 . 16416 PPN H . H . . H . . N 0 . . . . no no . . . . -17.532 . -0.611 . 0.174 . -0.247 -2.138 -0.622 16 . 16416 PPN H2 . H2 . . H . . N 0 . . . . no yes . . . . -19.087 . -0.039 . -0.236 . -0.738 -1.051 0.655 17 . 16416 PPN HA . HA . . H . . N 0 . . . . no no . . . . -17.769 . -2.628 . -0.916 . 1.804 -2.391 0.328 18 . 16416 PPN HXT . HXT . . H . . N 0 . . . . no yes . . . . -20.494 . -3.078 . -3.128 . 1.730 -4.998 2.576 19 . 16416 PPN HB2 . HB2 . . H . . N 0 . . . . no no . . . . -18.304 . -2.742 . 1.486 . 1.324 -0.015 1.453 20 . 16416 PPN HB3 . HB3 . . H . . N 0 . . . . no no . . . . -19.816 . -1.983 . 1.308 . 0.860 -0.930 2.865 21 . 16416 PPN HD1 . HD1 . . H . . N 0 . . . . no no . . . . -18.059 . -5.063 . -0.198 . 2.544 -2.208 4.137 22 . 16416 PPN HD2 . HD2 . . H . . N 0 . . . . no no . . . . -21.695 . -3.322 . 1.317 . 3.614 0.072 0.642 23 . 16416 PPN HE1 . HE1 . . H . . N 0 . . . . no no . . . . -19.279 . -7.165 . -0.735 . 4.917 -2.348 4.776 24 . 16416 PPN HE2 . HE2 . . H . . N 0 . . . . no no . . . . -22.911 . -5.399 . 0.793 . 5.988 -0.065 1.276 25 . 16416 PPN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16416 PPN 2 . SING N H no N 2 . 16416 PPN 3 . SING N H2 no N 3 . 16416 PPN 4 . SING CA C no N 4 . 16416 PPN 5 . SING CA CB no N 5 . 16416 PPN 6 . SING CA HA no N 6 . 16416 PPN 7 . DOUB C O no N 7 . 16416 PPN 8 . SING C OXT no N 8 . 16416 PPN 9 . SING OXT HXT no N 9 . 16416 PPN 10 . SING CB CG no N 10 . 16416 PPN 11 . SING CB HB2 no N 11 . 16416 PPN 12 . SING CB HB3 no N 12 . 16416 PPN 13 . DOUB CG CD1 yes N 13 . 16416 PPN 14 . SING CG CD2 yes N 14 . 16416 PPN 15 . SING CD1 CE1 yes N 15 . 16416 PPN 16 . SING CD1 HD1 no N 16 . 16416 PPN 17 . DOUB CD2 CE2 yes N 17 . 16416 PPN 18 . SING CD2 HD2 no N 18 . 16416 PPN 19 . DOUB CE1 CZ yes N 19 . 16416 PPN 20 . SING CE1 HE1 no N 20 . 16416 PPN 21 . SING CE2 CZ yes N 21 . 16416 PPN 22 . SING CE2 HE2 no N 22 . 16416 PPN 23 . SING CZ N1 no N 23 . 16416 PPN 24 . DOUB N1 O1 no N 24 . 16416 PPN 25 . SING N1 O2 no N 25 . 16416 PPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16416 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIV-PR(D25N) [U-15N] . . 1 $HIV-PR . . 0.2 . . mM . . . . 16416 1 2 'substrate C' 'natural abundance' . . 2 $substrate_C . . 6 . . mM . . . . 16416 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16416 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16416 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIV-PR [U-15N] . . 1 $HIV-PR . . 0.2 . . mM . . . . 16416 2 2 'substrate C' 'natural abundance' . . 2 $substrate_C . . 6 . . mM . . . . 16416 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16416 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16416 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 . pH 16416 1 pressure 1 . atm 16416 1 temperature 293.15 . K 16416 1 stop_ save_ ############################ # Computer software used # ############################ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 16416 _Software.ID 1 _Software.Name ModelFree _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 16416 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical exchange contribution to T2' 16416 1 'order parameter identification' 16416 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16416 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16416 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16416 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 500 . . . 16416 1 2 spectrometer_2 Bruker DMX . 750 . . . 16416 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16416 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16416 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16416 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 16416 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 16416 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16416 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $ModelFree . . 16416 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 . . . . . . . 'association rate constant' 20000 . . . 'M-1 s-1' . . . . . 16416 1 2 1 . 1 . . . . . . . 'dissociation rate constant' 10 . . . s-1 . . . . . 16416 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 16416 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 16416 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16416 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $ModelFree . . 16416 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 . 1 . 1 3 . . . . . . . . . . . 'chemical shifts' Kd 0.27 . mM 16416 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 HIV-PR 1 $HIV-PR 16416 1 1 1 2 'substrate C' 2 $substrate_C 16416 1 stop_ save_