Structure of PDB 1kwo Chain A Binding Site BS02

Receptor Information
>1kwo Chain A (length=780) Species: 31199 (Argopecten irradians) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSDPDFQYLAVDRKKLMKEAFDGKKNCWVPDEKEGFASAEIQSSKGDEIT
VKIVADSSTRTVKKDDIQSMNPPKFEKLEDMANMTYLNEASVLYNLRSRY
TSGLIYTYSGLFCIAVNPYRRLPIYTDSVIAKYRGKRKTEIPPHLFSVAD
NAYQNMVTDRENQSCLITGESGAGKTENTKKVIMYLAKVACAVKKEGSLE
DQIIQANPVLEAYGNAKTTRNNNSSRFGKFIRIHFGPTGKIAGADIETYL
LEKSRVTYQQSAERNYHIFYQICSNAIPELNDVMLVTPDSGLYSFINQGC
LTVDNIDDVEEFKLCDEAFDILGFTKEEKQSMFKCTASILHMGEMKFKQR
PREEQAESDGTAEAEKVAFLCGINAGDLLKALLKPKVKVGVTKGQNMNQV
VNSVGALAKSLYDRMFNWLVRRVNKTLDTKAKRNYYIGVLDIAGFEIFDF
NSFEQLCINYTNERLQQFFNHHMFILEQEEYKKEGIAWEFIDFGMDLQMC
IDLIEKPMGILSILEEECMFPKADDKSFQDKLYQNHMGKNRMFTRPNQGP
AHFELHHYAGNVPYSITGWLEKNKDPINENVVALLGASKEPLVAELFKAF
QTISAVHRESLNKLMKNLYSTHPHFVRCIIPNELKQPGLVDAELVLHQLQ
CNGVLRKGFPSRLIYSEFKQRYSILAPNDGKTVSEKILAGLQMDPAEYRL
GTTKVFFKAGVLGNLEEMRDERLSKIISMFQAHIRGYLIRKAYKKLQDQR
IGLSVIQRNIRKWLVLRNWQWWKLYSKVKP
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain1kwo 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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PDB1kwo Crystallographic findings on the internally uncoupled and near-rigor states of myosin: Further insights into the mechanics of the motor
Resolution3.8 Å
Binding residue
(original residue number in PDB)		N124 P125 Y126 S178 G179 G181 K182 T183 E184 S241
Binding residue
(residue number reindexed from 1)		N117 P118 Y119 S171 G172 G174 K175 T176 E177 S225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S178 G179 T183 N237 S240 S241 G463 E465
Catalytic site (residue number reindexed from 1) S171 G172 T176 N221 S224 S225 G444 E446
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:1kwo, PDBe:1kwo, PDBj:1kwo
PDBsum1kwo
PubMed12297624
UniProtP24733|MYS_ARGIR Myosin heavy chain, striated muscle

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