Structure of PDB 1kqm Chain A Binding Site BS02

Receptor Information
>1kqm Chain A (length=777) Species: 31199 (Argopecten irradians) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSDPDFQYLAMKEQTAAFDGKKNCWVPDEKEGFASAEIQSSKGDEITVKI
VADSSTRTVKKDDIQSMNPPKFEKLEDMANMTYLNEASVLYNLRSRYTSG
LIYTYSGLFCIAVNPYRRLPIYTDSVIAKYRGKRKTEIPPHLFSVADNAY
QNMVTDRENQSCLITGESGAGKTENTKKVIMYLAKVACAVGSLEDQIIQA
NPVLEAYGNAKTTRNNNSSRFGKFIRIHFGPTGKIAGADIETYLLEKSRV
TYQQSAERNYHIFYQICSNAIPELNDVMLVTPDSGLYSFINQGCLTVDNI
DDVEEFKLCDEAFDILGFTKEEKQSMFKCTASILHMGEMKFKEQAESDGT
AEAEKVAFLCGINAGDLLKALLKPKVKVMVTKGQNMNQVVNSVGALAKSL
YDRMFNWLVRRVNKTLDTKAKRNYYIGVLDIAGFEIFDFNSFEQLCINYT
NERLQQFFNHHMFILEQEEYKKEGIAWEDFGMDLQMCIDLIEKPMGILSI
LEEECKADDKSFQDKLYQNHMGKNRMFTKPGKPTRPNQGPAHFELHHYAG
NVPYSITGWLEKNKDPINENVVALLGASKEPLVAELFKAPEEPAFQTISA
VHRESLNKLMKNLYSTHPHFVRCIIPNELKQPGLVDAELVLHQLQCNGVL
EKGFPSRLIYSEFKQRYSILAPNAIDGKTVSEKILAGLQMDPAEYRLGTT
KVFFKAGVLGNLEEMRDERLSKIISMFQAHIRGYLIRKAYKKLQDQRIGL
SVIQRNIRKWLVLRNWQWWKLYSKVKP
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1kqm Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1kqm Crystallographic findings on the internally uncoupled and near-rigor states of myosin: Further insights into the mechanics of the motor
Resolution3.0 Å
Binding residue
(original residue number in PDB)		N124 P125 S178 G179 K182 T183 E184 N237 N239 S240 S241
Binding residue
(residue number reindexed from 1)		N114 P115 S168 G169 K172 T173 E174 N215 N217 S218 S219
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S178 G179 T183 N237 S240 S241 G463 E465
Catalytic site (residue number reindexed from 1) S168 G169 T173 N215 S218 S219 G433 E435
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003774 cytoskeletal motor activity
GO:0005524 ATP binding
GO:0051015 actin filament binding
Cellular Component
GO:0016459 myosin complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1kqm, PDBe:1kqm, PDBj:1kqm
PDBsum1kqm
PubMed12297624
UniProtP24733|MYS_ARGIR Myosin heavy chain, striated muscle

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