data_17121 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Folding Kinetics of the SH3 Domain of PI3 Kinase by Real-time NMR Combined with Optical Spectroscopy ; _BMRB_accession_number 17121 _BMRB_flat_file_name bmr17121.str _Entry_type original _Submission_date 2010-08-11 _Accession_date 2010-08-11 _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 Guijarro J. I. . 2 Morton Craig J. . 3 Plaxco Kevin W. . 4 Campbell Iain D. . 5 Dobson Christopher M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 2 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Folding Kinetics of the SH3 Domain of PI3 Kinase by Real-time NMR Combined with Optical Spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9551103 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guijarro J. I. . 2 Morton Craig . . 3 Plaxco Kevin W. . 4 Campbell Iain D. . 5 Dobson Christopher M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 276 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 657 _Page_last 667 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PISH3 refolding' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PISH3 $PISH3 stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PISH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PISH3 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSMSAEGYQYRALYDYKKER EEDIDLHLGDILTVNKGSLV ALGFSDGQEARPEEIGWLNG YNETTGERGDFPGTYVEYIG RKKISPWNSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 SER 5 ALA 6 GLU 7 GLY 8 TYR 9 GLN 10 TYR 11 ARG 12 ALA 13 LEU 14 TYR 15 ASP 16 TYR 17 LYS 18 LYS 19 GLU 20 ARG 21 GLU 22 GLU 23 ASP 24 ILE 25 ASP 26 LEU 27 HIS 28 LEU 29 GLY 30 ASP 31 ILE 32 LEU 33 THR 34 VAL 35 ASN 36 LYS 37 GLY 38 SER 39 LEU 40 VAL 41 ALA 42 LEU 43 GLY 44 PHE 45 SER 46 ASP 47 GLY 48 GLN 49 GLU 50 ALA 51 ARG 52 PRO 53 GLU 54 GLU 55 ILE 56 GLY 57 TRP 58 LEU 59 ASN 60 GLY 61 TYR 62 ASN 63 GLU 64 THR 65 THR 66 GLY 67 GLU 68 ARG 69 GLY 70 ASP 71 PHE 72 PRO 73 GLY 74 THR 75 TYR 76 VAL 77 GLU 78 TYR 79 ILE 80 GLY 81 ARG 82 LYS 83 LYS 84 ILE 85 SER 86 PRO 87 TRP 88 ASN 89 SER 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16448 PI3-SH3 95.56 86 98.84 100.00 5.56e-54 BMRB 19110 PI3-SH3 95.56 86 98.84 100.00 5.56e-54 PDB 1PHT "Phosphatidylinositol 3-Kinase P85-Alpha Subunit Sh3 Domain, Residues 1-85" 93.33 85 100.00 100.00 5.94e-53 PDB 1PKS "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" 87.78 79 100.00 100.00 4.60e-49 PDB 1PKT "Structure Of The Pi3k Sh3 Domain And Analysis Of The Sh3 Family" 87.78 79 100.00 100.00 4.60e-49 PDB 1PNJ "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" 95.56 86 98.84 100.00 5.56e-54 PDB 2PNI "Solution Structure And Ligand-Binding Site Of The Sh3 Domain Of The P85alpha Subunit Of Phosphatidylinositol 3- Kinase" 95.56 86 98.84 100.00 5.56e-54 PDB 3I5R "Pi3k Sh3 Domain In Complex With A Peptide Ligand" 92.22 83 100.00 100.00 5.17e-52 PDB 3I5S "Crystal Structure Of Pi3k Sh3" 92.22 83 100.00 100.00 5.17e-52 DBJ BAA18932 "phosphatidylinositol 3-kinase p85 alpha subunit [Rattus norvegicus]" 93.33 724 97.62 100.00 5.64e-49 EMBL CAH92731 "hypothetical protein [Pongo abelii]" 93.33 724 100.00 100.00 7.25e-50 GB AAA79511 "phosphatidylinositol 3-kinase [Bos taurus]" 93.33 724 98.81 100.00 2.54e-49 GB AAC52847 "phosphoinositide 3-kinase p85alpha [Mus musculus]" 93.33 724 97.62 100.00 5.21e-49 GB AAH26146 "Phosphatidylinositol 3-kinase, regulatory subunit, polypeptide 1 (p85 alpha) [Mus musculus]" 93.33 724 97.62 100.00 4.82e-49 GB AAH94795 "Phosphoinositide-3-kinase, regulatory subunit 1 (alpha) [Homo sapiens]" 93.33 724 100.00 100.00 8.08e-50 GB ABK42316 "phosphoinositide 3-kinase p85 alpha regulatory subunit [synthetic construct]" 93.33 724 97.62 100.00 4.82e-49 PRF 2210313A "phosphatidylinositol 3-kinase:SUBUNIT=55kD regulatory" 93.33 724 97.62 100.00 5.58e-49 REF NP_001070963 "phosphatidylinositol 3-kinase regulatory subunit alpha isoform 2 [Mus musculus]" 93.33 724 97.62 100.00 4.82e-49 REF NP_001126593 "phosphatidylinositol 3-kinase regulatory subunit alpha [Pongo abelii]" 93.33 724 100.00 100.00 7.25e-50 REF NP_001248126 "phosphatidylinositol 3-kinase regulatory subunit alpha [Macaca mulatta]" 93.33 724 100.00 100.00 8.16e-50 REF NP_037137 "phosphatidylinositol 3-kinase regulatory subunit alpha [Rattus norvegicus]" 93.33 724 97.62 100.00 5.64e-49 REF NP_777000 "phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" 93.33 724 98.81 100.00 2.54e-49 SP P23727 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 93.33 724 98.81 100.00 2.54e-49 SP P26450 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 93.33 724 97.62 100.00 4.82e-49 SP P27986 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 93.33 724 100.00 100.00 8.08e-50 SP Q5R685 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 93.33 724 100.00 100.00 7.25e-50 SP Q63787 "RecName: Full=Phosphatidylinositol 3-kinase regulatory subunit alpha; Short=PI3-kinase regulatory subunit alpha; Short=PI3K reg" 93.33 724 97.62 100.00 5.64e-49 TPG DAA17994 "TPA: phosphatidylinositol 3-kinase regulatory subunit alpha [Bos taurus]" 93.33 724 98.81 100.00 2.54e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PISH3 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 $PISH3 'recombinant technology' . Escherichia coli . na 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 $PISH3 10 mg/ml [U-2H] NaH2PO4 20 mM 'natural abundance' 'guanidine hydrochloride' .727 M [U-2H] D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_KaleidaGraph _Saveframe_category software _Name KaleidaGraph _Version . loop_ _Vendor _Address _Electronic_address 'Synergy Software' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer 'Home Built' _Model na _Field_strength 600 _Details 'Oxford Instruments magnet and GE-1280 computer' save_ ############################# # NMR applied experiments # ############################# save_1H_NMR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NMR' _Sample_label $sample_1 save_ save_1H_NMR_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NMR' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 6C loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure ambient . atm temperature 279 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 20C loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure ambient . atm temperature 293 . K stop_ save_