data_17218 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Enzyme Dynamics During Catalysis ; _BMRB_accession_number 17218 _BMRB_flat_file_name bmr17218.str _Entry_type new _Submission_date 2010-09-29 _Accession_date 2010-09-29 _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 Eisenmesser Elan Z. . 2 Bosco Daryl A. . 3 Akke Mikael . . 4 Kern Dorothee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count kinetic_rates 1 binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Enzyme Dynamics During Catalysis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11859194 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eisenmesser Elan Z. . 2 Bosco Daryl A. . 3 Akke Mikael . . 4 Kern Dorothee . . stop_ _Journal_abbreviation Science _Journal_volume 295 _Journal_issue 5559 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1520 _Page_last 1523 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CypA/peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CypA $CypA peptide $peptide 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_CypA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CypA _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 164 _Mol_residue_sequence ; VNPTVFFDIAVDGEPLGRVS FELFADKVPKTAENFRALST GEKGFGYKGSCFHRIIPGFM CQGGDFTRHNGTGGKSIYGE KFEDENFILKHTGPGILSMA NAGPNTNGSQFFICTAKTEW LDGKHVVFGKVKEGMNIVEA MERFGSRNGKTSKKITIADC GQLE ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASN 3 PRO 4 THR 5 VAL 6 PHE 7 PHE 8 ASP 9 ILE 10 ALA 11 VAL 12 ASP 13 GLY 14 GLU 15 PRO 16 LEU 17 GLY 18 ARG 19 VAL 20 SER 21 PHE 22 GLU 23 LEU 24 PHE 25 ALA 26 ASP 27 LYS 28 VAL 29 PRO 30 LYS 31 THR 32 ALA 33 GLU 34 ASN 35 PHE 36 ARG 37 ALA 38 LEU 39 SER 40 THR 41 GLY 42 GLU 43 LYS 44 GLY 45 PHE 46 GLY 47 TYR 48 LYS 49 GLY 50 SER 51 CYS 52 PHE 53 HIS 54 ARG 55 ILE 56 ILE 57 PRO 58 GLY 59 PHE 60 MET 61 CYS 62 GLN 63 GLY 64 GLY 65 ASP 66 PHE 67 THR 68 ARG 69 HIS 70 ASN 71 GLY 72 THR 73 GLY 74 GLY 75 LYS 76 SER 77 ILE 78 TYR 79 GLY 80 GLU 81 LYS 82 PHE 83 GLU 84 ASP 85 GLU 86 ASN 87 PHE 88 ILE 89 LEU 90 LYS 91 HIS 92 THR 93 GLY 94 PRO 95 GLY 96 ILE 97 LEU 98 SER 99 MET 100 ALA 101 ASN 102 ALA 103 GLY 104 PRO 105 ASN 106 THR 107 ASN 108 GLY 109 SER 110 GLN 111 PHE 112 PHE 113 ILE 114 CYS 115 THR 116 ALA 117 LYS 118 THR 119 GLU 120 TRP 121 LEU 122 ASP 123 GLY 124 LYS 125 HIS 126 VAL 127 VAL 128 PHE 129 GLY 130 LYS 131 VAL 132 LYS 133 GLU 134 GLY 135 MET 136 ASN 137 ILE 138 VAL 139 GLU 140 ALA 141 MET 142 GLU 143 ARG 144 PHE 145 GLY 146 SER 147 ARG 148 ASN 149 GLY 150 LYS 151 THR 152 SER 153 LYS 154 LYS 155 ILE 156 THR 157 ILE 158 ALA 159 ASP 160 CYS 161 GLY 162 GLN 163 LEU 164 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 2208 cyclophilin 100.00 165 100.00 100.00 2.58e-115 BMRB 25104 entity_1 100.00 165 100.00 100.00 2.58e-115 BMRB 25337 CypA 100.00 165 100.00 100.00 2.58e-115 BMRB 25502 entity_1 100.00 165 100.00 100.00 2.58e-115 PDB 1AK4 "Human Cyclophilin A Bound To The Amino-Terminal Domain Of Hiv-1 Capsid" 100.00 165 100.00 100.00 2.58e-115 PDB 1AWQ "Cypa Complexed With Hagpia (Pseudo-Symmetric Monomer)" 100.00 164 100.00 100.00 2.61e-115 PDB 1AWR "Cypa Complexed With Hagpia" 100.00 164 100.00 100.00 2.61e-115 PDB 1AWS "Secypa Complexed With Hagpia (Pseudo-Symmetric Monomer)" 100.00 164 97.56 97.56 5.15e-111 PDB 1AWT "Secypa Complexed With Hagpia" 100.00 164 97.56 97.56 5.15e-111 PDB 1AWU "Cypa Complexed With Hvgpia (Pseudo-Symmetric Monomer)" 100.00 164 100.00 100.00 2.61e-115 PDB 1AWV "Cypa Complexed With Hvgpia" 100.00 164 100.00 100.00 2.61e-115 PDB 1BCK "Human Cyclophilin A Complexed With 2-Thr Cyclosporin" 100.00 165 100.00 100.00 2.70e-115 PDB 1CWA "X-Ray Structure Of A Monomeric Cyclophilin A-Cyclosporin A Crystal Complex At 2.1 Angstroms Resolution" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWB "The X-Ray Structure Of (Mebm2t)1-Cyclosporin Complexed With Cyclophilin A Provides An Explanation For Its Anomalously High Immu" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWC "Improved Binding Affinity For Cyclophilin A By A Cyclosporin Derivative Singly Modified At Its Effector Domain" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWF "Human Cyclophilin A Complexed With 2-Val Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWH "Human Cyclophilin A Complexed With 3-D-Ser Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWI "Human Cyclophilin A Complexed With 2-Val 3-(N-Methyl)-D-Alanine Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWJ "Human Cyclophilin A Complexed With 2-Val 3-S-Methyl-Sarcosine Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWK "Human Cyclophilin A Complexed With 1-(6,7-Dihydro)mebmt 2-Val 3-D-(2- S-Methyl)sarcosine Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWL "Human Cyclophilin A Complexed With 4 4-Hydroxy-Meleu Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWM "Human Cyclophilin A Complexed With 4 Meile Cyclosporin" 100.00 165 100.00 100.00 2.58e-115 PDB 1CWO "Human Cyclophilin A Complexed With Thr2, Leu5, D-Hiv8, Leu10 Cyclosporin" 100.00 165 100.00 100.00 2.70e-115 PDB 1FGL "Cyclophilin A Complexed With A Fragment Of Hiv-1 Gag Protein" 100.00 165 100.00 100.00 2.58e-115 PDB 1M63 "Crystal Structure Of Calcineurin-Cyclophilin-Cyclosporin Shows Common But Distinct Recognition Of Immunophilin-Drug Complexes" 100.00 165 100.00 100.00 2.58e-115 PDB 1M9C "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type Complex." 100.00 165 100.00 100.00 2.58e-115 PDB 1M9D "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) O-Type Chimera Complex." 100.00 165 100.00 100.00 2.58e-115 PDB 1M9E "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a Complex" 99.39 164 100.00 100.00 1.36e-114 PDB 1M9F "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a,A88m Complex." 100.00 165 100.00 100.00 2.58e-115 PDB 1M9X "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a,A88m,G89a Complex." 100.00 165 100.00 100.00 2.58e-115 PDB 1M9Y "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a,G89a Complex." 100.00 165 100.00 100.00 2.58e-115 PDB 1MF8 "Crystal Structure Of Human Calcineurin Complexed With Cyclosporin A And Human Cyclophilin" 100.00 165 100.00 100.00 2.58e-115 PDB 1MIK "The Role Of Water Molecules In The Structure-Based Design Of (5- Hydroxynorvaline)-2-Cyclosporin: Synthesis, Biological Activit" 100.00 165 100.00 100.00 2.58e-115 PDB 1NMK "The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-Ray Crystal Structure And Bindin" 100.00 165 100.00 100.00 2.58e-115 PDB 1OCA "Human Cyclophilin A, Unligated, Nmr, 20 Structures" 100.00 165 100.00 100.00 2.58e-115 PDB 1RMH "Recombinant Cyclophilin A From Human T Cell" 100.00 164 100.00 100.00 2.61e-115 PDB 1VBS "Structure Of Cyclophilin Complexed With (D)ala Containing Tetrapeptide" 100.00 165 100.00 100.00 2.58e-115 PDB 1VBT "Structure Of Cyclophilin Complexed With Sulfur-Substituted Tetrapeptide Aapf" 100.00 165 100.00 100.00 2.58e-115 PDB 1W8L "Enzymatic And Structural Characterization Of Non Peptide Ligand Cyclophilin Complexes" 100.00 165 100.00 100.00 2.58e-115 PDB 1W8M "Enzymatic And Structural Characterisation Of Non Peptide Ligand Cyclophilin Complexes" 100.00 165 100.00 100.00 2.58e-115 PDB 1W8V "Enzymatic And Structural Characterization Of Non Peptide Ligand Cyclophilin Complexes" 100.00 165 100.00 100.00 2.58e-115 PDB 1YND "Structure Of Human Cyclophilin A In Complex With The Novel Immunosuppressant Sanglifehrin A At 1.6a Resolution" 100.00 165 100.00 100.00 2.58e-115 PDB 1ZKF "Cyrstal Structure Of Human Cyclophilin-A In Complex With Suc-Agpf-Pna" 100.00 165 100.00 100.00 2.58e-115 PDB 2ALF "Crystal Structure Of Human Cypa Mutant K131a" 100.00 164 98.78 99.39 6.27e-114 PDB 2CPL "Similarities And Differences Between Human Cyclophilin A And Other Beta-Barrel Structures. Structural Refinement At 1.63 Angstr" 100.00 165 100.00 100.00 2.58e-115 PDB 2CYH "Cyclophilin A Complexed With Dipeptide Ala-Pro" 100.00 164 100.00 100.00 2.61e-115 PDB 2MS4 "Cyclophilin A Complexed With A Fragment Of Crk-ii" 100.00 165 100.00 100.00 2.58e-115 PDB 2MZU "Extending The Enoe Data Set Of Large Proteins By Evaluation Of Noes With Unresolved Diagonals" 100.00 165 100.00 100.00 2.58e-115 PDB 2N0T "Structural Ensemble Of The Enzyme Cyclophilin Reveals An Orchestrated Mode Of Action At Atomic Resolution" 100.00 165 100.00 100.00 2.58e-115 PDB 2RMA "Crystal Structures Of Cyclophilin A Complexed With Cyclosporin A And N-Methyl-4-[(E)-2-Butenyl]-4,4-Dimethylthreonine Cyclospor" 100.00 165 100.00 100.00 2.58e-115 PDB 2RMB "Crystal Structures Of Cyclophilin A Complexed With Cyclosporin A And N-Methyl-4-[(E)-2-Butenyl]-4,4-Dimethylthreonine Cyclospor" 100.00 165 100.00 100.00 2.58e-115 PDB 2WLW "Structure Of The N-Terminal Capsid Domain Of Hiv-2" 100.00 165 98.78 99.39 1.07e-113 PDB 2X25 "Free Acetyl-Cypa Orthorhombic Form" 100.00 169 98.78 99.39 1.33e-113 PDB 2X2A "Free Acetyl-Cypa Trigonal Form" 100.00 165 98.78 99.39 6.86e-114 PDB 2X2C "Acetyl-Cypa:cyclosporine Complex" 100.00 165 99.39 99.39 1.53e-114 PDB 2X2D "Acetyl-Cypa:hiv-1 N-Term Capsid Domain Complex" 100.00 165 99.39 99.39 1.53e-114 PDB 2X83 "Evolutionary Basis Of Hiv Restriction By The Antiretroviral Trimcyp" 99.39 163 98.77 99.39 6.64e-113 PDB 2XGY "Complex Of Rabbit Endogenous Lentivirus (Relik)capsid With Cyclophilin A" 100.00 173 100.00 100.00 5.81e-115 PDB 3CYH "Cyclophilin A Complexed With Dipeptide Ser-Pro" 100.00 164 100.00 100.00 2.61e-115 PDB 3CYS "Determination Of The Nmr Solution Structure Of The Cyclophilin A- Cyclosporin A Complex" 100.00 165 100.00 100.00 2.58e-115 PDB 3K0M "Cryogenic Structure Of Cypa" 100.00 165 100.00 100.00 2.58e-115 PDB 3K0N "Room Temperature Structure Of Cypa" 100.00 165 100.00 100.00 2.58e-115 PDB 3K0O "Room Temperature Structure Of Cypa Mutant Ser99thr" 100.00 165 99.39 100.00 7.54e-115 PDB 3K0P "Cryogenic Structure Of Cypa Mutant Ser99thr" 100.00 165 99.39 100.00 7.54e-115 PDB 3K0Q "Cryogenic Structure Of Cypa Mutant Ser99thr (2)" 100.00 165 99.39 100.00 7.54e-115 PDB 3K0R "Cryogenic Structure Of Cypa Mutant Arg55lys" 100.00 165 99.39 100.00 8.78e-115 PDB 3ODI "Crystal Structure Of Cyclophilin A In Complex With Voclosporin E- Isa247" 100.00 165 100.00 100.00 2.58e-115 PDB 3ODL "Crystal Structure Of Cyclophilin A In Complex With Voclosporin Z- Isa247" 100.00 165 100.00 100.00 2.58e-115 PDB 3RDD "Human Cyclophilin A Complexed With An Inhibitor" 100.00 184 100.00 100.00 3.42e-115 PDB 4CYH "Cyclophilin A Complexed With Dipeptide His-Pro" 100.00 164 100.00 100.00 2.61e-115 PDB 4DGA "Trimcyp Cyclophilin Domain From Macaca Mulatta: Hiv-1 Ca(O-Loop) Complex" 100.00 165 98.78 99.39 1.07e-113 PDB 4DGB "Trimcyp Cyclophilin Domain From Macaca Mulatta: Hiv-2 Ca Cyclophilin- Binding Loop Complex" 100.00 165 98.78 99.39 1.07e-113 PDB 4DGC "Trimcyp Cyclophilin Domain From Macaca Mulatta: Cyclosporin A Complex" 100.00 165 98.78 99.39 1.07e-113 PDB 4DGD "Trimcyp Cyclophilin Domain From Macaca Mulatta: H70c Mutant" 100.00 165 98.17 98.78 6.06e-112 PDB 4DGE "Trimcyp Cyclophilin Domain From Macaca Mulatta: H70c Mutant, Hiv-1 Ca(O-Loop) Complex" 100.00 165 98.17 98.78 6.06e-112 PDB 4IPZ "Smbz Bound To Cyclophilin A" 100.00 165 100.00 100.00 2.58e-115 PDB 4N1M "Structure Of Cyclophilin A In Complex With Glypro" 100.00 168 100.00 100.00 1.79e-115 PDB 4N1N "Structure Of Cyclophilin A In Complex With Benzamide." 100.00 165 100.00 100.00 2.58e-115 PDB 4N1O "Structure Of Cyclophilin A In Complex With Saccharin." 100.00 165 100.00 100.00 2.58e-115 PDB 4N1P "Structure Of Cyclophilin A In Complex With Picolinamide." 100.00 165 100.00 100.00 2.58e-115 PDB 4N1Q "Structure Of Cyclophilin A In Complex With Cyclohexanecarboxamide." 100.00 165 100.00 100.00 2.58e-115 PDB 4N1R "Structure Of Cyclophilin A In Complex With Benzenesulfonohydrazide." 100.00 165 100.00 100.00 2.58e-115 PDB 4N1S "Structure Of Cyclophilin A In Complex With Benzohydrazide." 100.00 165 100.00 100.00 2.58e-115 PDB 4YUG "Multiconformer Synchrotron Model Of Cypa At 100 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUH "Multiconformer Synchrotron Model Of Cypa At 150 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUI "Multiconformer Synchrotron Model Of Cypa At 180 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUJ "Multiconformer Synchrotron Model Of Cypa At 240 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUK "Multiconformer Synchrotron Model Of Cypa At 260 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUL "Multiconformer Synchrotron Model Of Cypa At 280 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUM "Multiconformer Synchrotron Model Of Cypa At 300 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUN "Multiconformer Synchrotron Model Of Cypa At 310 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUO "High-resolution Multiconformer Synchrotron Model Of Cypa At 273 K" 100.00 165 100.00 100.00 2.58e-115 PDB 4YUP "Multiconformer Fixed-target X-ray Free Electron (xfel) Model Of Cypa At 273 K" 100.00 165 100.00 100.00 2.58e-115 PDB 5CYH "Cyclophilin A Complexed With Dipeptide Gly-Pro" 100.00 164 100.00 100.00 2.61e-115 DBJ BAE01146 "unnamed protein product [Macaca fascicularis]" 64.02 105 99.05 100.00 1.64e-68 DBJ BAE30323 "unnamed protein product [Mus musculus]" 99.39 164 96.93 97.55 6.41e-111 DBJ BAE87660 "unnamed protein product [Macaca fascicularis]" 100.00 165 100.00 100.00 2.58e-115 DBJ BAF82774 "unnamed protein product [Homo sapiens]" 100.00 165 100.00 100.00 2.58e-115 DBJ BAF83540 "unnamed protein product [Homo sapiens]" 100.00 165 99.39 100.00 9.91e-115 EMBL CAA34961 "unnamed protein product [Cricetulus longicaudatus]" 99.39 164 96.93 98.77 1.40e-111 EMBL CAA37039 "peptidylprolyl isomerase [Homo sapiens]" 100.00 165 100.00 100.00 2.58e-115 EMBL CAA68264 "unnamed protein product [Homo sapiens]" 100.00 165 100.00 100.00 2.58e-115 EMBL CAG32988 "PPIA [Homo sapiens]" 100.00 165 99.39 100.00 8.05e-115 EMBL CAH91833 "hypothetical protein [Pongo abelii]" 100.00 165 99.39 99.39 9.80e-115 GB AAB81959 "cyclophilin A [Papio hamadryas]" 100.00 165 100.00 100.00 2.58e-115 GB AAB81960 "cyclophilin A [Chlorocebus aethiops]" 100.00 165 100.00 100.00 2.58e-115 GB AAB81961 "cyclophilin A [Macaca mulatta]" 100.00 165 100.00 100.00 2.58e-115 GB AAF69142 "cyclophilin I [Bos taurus]" 56.71 94 98.92 100.00 4.67e-59 GB AAF78600 "cyclophilin A [Canis lupus familiaris]" 95.12 156 98.72 100.00 4.98e-108 PIR CSHYAC "peptidylprolyl isomerase (EC 5.2.1.8) A - Chinese hamster" 99.39 164 96.93 98.77 1.40e-111 PRF 1503232A "peptidyl-Pro cis trans isomerase" 99.39 164 98.77 100.00 9.61e-114 REF NP_001009370 "peptidyl-prolyl cis-trans isomerase A [Felis catus]" 99.39 164 96.93 98.77 1.37e-111 REF NP_001027981 "peptidyl-prolyl cis-trans isomerase A [Macaca mulatta]" 100.00 165 100.00 100.00 2.58e-115 REF NP_001126060 "peptidyl-prolyl cis-trans isomerase A [Pongo abelii]" 100.00 165 99.39 99.39 9.80e-115 REF NP_001270275 "uncharacterized protein LOC101866023 [Macaca fascicularis]" 64.02 105 99.05 100.00 1.64e-68 REF NP_001271703 "uncharacterized protein LOC101925040 [Macaca fascicularis]" 100.00 165 100.00 100.00 2.58e-115 SP P14851 "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" 99.39 164 96.93 98.77 1.40e-111 SP P62935 "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" 99.39 164 98.77 100.00 9.61e-114 SP P62936 "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" 99.39 164 98.77 100.00 9.61e-114 SP P62937 "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" 100.00 165 100.00 100.00 2.58e-115 SP P62938 "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" 100.00 165 100.00 100.00 2.58e-115 TPG DAA25853 "TPA: TRIM5/cyclophilin A fusion protein-like [Bos taurus]" 99.39 164 97.55 98.77 2.78e-112 TPG DAA25854 "TPA: TRIM5/cyclophilin A fusion protein-like [Bos taurus]" 99.39 164 97.55 98.77 2.78e-112 stop_ save_ save_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common peptide _Molecular_mass . _Mol_thiol_state 'not reported' _Details . _Residue_count 6 _Mol_residue_sequence XAFPFX loop_ _Residue_seq_code _Residue_label 1 SIN 2 ALA 3 PHE 4 PRO 5 PHE 6 NIT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SIN _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'SUCCINIC ACID' _BMRB_code . _PDB_code SIN _Standard_residue_derivative . _Molecular_mass 118.088 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:13:07 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? HO4 HO4 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 DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? DOUB C4 O3 ? ? SING C4 O4 ? ? SING O4 HO4 ? ? stop_ save_ save_chem_comp_NIT _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 4-NITROANILINE _BMRB_code . _PDB_code NIT _Standard_residue_derivative . _Molecular_mass 138.124 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:25:55 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 1 . ? ON1 ON1 O . -1 . ? ON2 ON2 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? HN11 HN11 H . 0 . ? HN12 HN12 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 N1 C1 ? ? SING N1 HN11 ? ? SING N1 HN12 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 N4 ? ? SING C4 C5 ? ? SING N4 ON1 ? ? DOUB N4 ON2 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CypA Human 9606 Eukaryota Metazoa . . $peptide . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $CypA 'recombinant technology' . . . BL21 DE3 ns $peptide 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'peptide was titrated into solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CypA 0.43 mM . . 'natural abundance' 'sodium phosphate buffer' 50 mM . . 'natural abundance' DTT 3 mM . . 'natural abundance' $peptide . mM 0.04 2.6 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Mathematica _Saveframe_category software _Name Mathematica _Version 4.0 loop_ _Vendor _Address _Electronic_address 'Wolfram Research, Champaign, IL' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 274 K pH 6.5 . pH pressure ambient . atm stop_ save_