data_16423 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a neurotrophic ligand bound to FKB12 and its effects on protein dynamics ; _BMRB_accession_number 16423 _BMRB_flat_file_name bmr16423.str _Entry_type original _Submission_date 2009-07-23 _Accession_date 2009-07-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sich Christian . . 2 Improta Sabina . . 3 Cowley David John . 4 Guenet Chantal . . 5 Merly Jean-Pierre . . 6 Teufel Michael . . 7 Saudek Vladimir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-08 original author . stop_ _Original_release_date 2010-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a neurotrophic ligand bound to FKBP12 and its effects on protein dynamics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10951192 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sich Christian . . 2 Improta Sabina . . 3 Cowley David J. . 4 Guenet Chantal . . 5 Merly Jean-Pierre . . 6 Teufel Michael . . 7 Saudek Vladimir . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 267 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5342 _Page_last 5354 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein:ligand complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 'ligand 1' $entity_SB3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass 12286.19 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GVQVQTISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGLQEVIRGWE GVAQMSVGQRAKLTISPDYA YGATGHPGIIPHTLVFDVEL LKLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLN 4 VAL 5 GLN 6 THR 7 ILE 8 SER 9 PRO 10 GLY 11 ASP 12 GLY 13 ARG 14 THR 15 PHE 16 PRO 17 LYS 18 ARG 19 GLY 20 GLN 21 THR 22 CYS 23 VAL 24 VAL 25 HIS 26 TYR 27 THR 28 GLY 29 MET 30 LEU 31 GLU 32 ASP 33 GLY 34 LYS 35 LYS 36 PHE 37 ASP 38 SER 39 SER 40 ARG 41 ASP 42 ARG 43 ASN 44 LYS 45 PRO 46 PHE 47 LYS 48 PHE 49 MET 50 LEU 51 GLY 52 LEU 53 GLN 54 GLU 55 VAL 56 ILE 57 ARG 58 GLY 59 TRP 60 GLU 61 GLY 62 VAL 63 ALA 64 GLN 65 MET 66 SER 67 VAL 68 GLY 69 GLN 70 ARG 71 ALA 72 LYS 73 LEU 74 THR 75 ILE 76 SER 77 PRO 78 ASP 79 TYR 80 ALA 81 TYR 82 GLY 83 ALA 84 THR 85 GLY 86 HIS 87 PRO 88 GLY 89 ILE 90 ILE 91 PRO 92 HIS 93 THR 94 LEU 95 VAL 96 PHE 97 ASP 98 VAL 99 GLU 100 LEU 101 LEU 102 LYS 103 LEU 104 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1fkg . . . . . . stop_ save_ ############# # Ligands # ############# save_SB3 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE' _BMRB_code SB3 _PDB_code SB3 _Molecular_mass 449.582 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N7 N7 N . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C8 C8 C . 0 . ? O3 O3 O . 0 . ? C9 C9 C . 0 . ? O4 O4 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? H2 H2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H123 H123 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H133 H133 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H15 H15 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? DOUB C1 O1 ? ? SING C1 O2 ? ? SING C2 C3 ? ? SING C2 N7 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING N7 C8 ? ? SING O2 C15 ? ? DOUB C8 O3 ? ? SING C8 C9 ? ? DOUB C9 O4 ? ? SING C9 C10 ? ? SING C10 C11 ? ? SING C10 C13 ? ? SING C10 C14 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C12 H123 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C13 H133 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 C16 ? ? SING C15 C24 ? ? SING C15 H15 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? DOUB C18 C19 ? ? SING C18 C23 ? ? SING C19 C20 ? ? SING C19 H19 ? ? DOUB C20 C21 ? ? SING C20 H20 ? ? SING C21 C22 ? ? SING C21 H21 ? ? DOUB C22 C23 ? ? SING C22 H22 ? ? SING C23 H23 ? ? DOUB C24 C25 ? ? SING C24 C29 ? ? SING C25 C26 ? ? SING C25 H25 ? ? DOUB C26 C27 ? ? SING C26 H26 ? ? SING C27 C28 ? ? SING C27 H27 ? ? DOUB C28 C29 ? ? SING C28 H28 ? ? SING C29 H29 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FKBP12 'recombinant technology' . . . . na $entity_SB3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 0.5 mM [U-15N] 'sodium azide' 0.01 % 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' $entity_SB3 0.5 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 2 mM '[U-13C; U-15N]' 'sodium azide' 0.01 % 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' $entity_SB3 2 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 0.5 mM [U-15N] 'sodium azide' 0.01 % 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version 97.2 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_H(CC)(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 300 . K pH 6.5 . pH pressure 1 . atm stop_ save_