Structure of PDB 1kk8 Chain A Binding Site BS03

Receptor Information
>1kk8 Chain A (length=793) Species: 31199 (Argopecten irradians) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIDFSDPDFQYLAVDRKKLMKTAAFDGKKNCWVPDEKEGFASAEIQSSK
GDEITVKIVADSSTRTVKKDDIQSMNPPKFEKLEDMANMTYLNEASVLYN
LRSRYTSGLIYTYSGLFCIAVNPYRRLPIYTDSVIAKYRGKRKTEIPPHL
FSVADNAYQNMVTDRENQSCLITGESGAGKTENTKKVIMYLAKVACAVKK
KEGSLEDQIIQANPVLEAYGNAKTTRNNNSSRFGKFIRIHFGPTGKIAGA
DIETYLLEKSRVTYQQSAERNYHIFYQICSNAIPELNDVMLVTPDSGLYS
FINQGCLTVDNIDDVEEFKLCDEAFDILGFTKEEKQSMFKCTASILHMGE
MKFKQEQAESDGTAEAEKVAFLCGINAGDLLKALLKPKVKMVTKGQNMNQ
VVNSVGALAKSLYDRMFNWLVRRVNKTLDTKAKRNYYIGVLDIAGFEIFD
FNSFEQLCINYTNERLQQFFNHHMFILEQEEYKKEGIAWEFIDFGMDLQM
CIDLIEKPMGILSILEEECMFPKADDKSFQDKLYQNHMGKNRMFTKPGKP
TRPNQGPAHFELHHYAGNVPYSITGWLEKNKDPINENVVALLGASKEPLV
AELFKAQTISAVHRESLNKLMKNLYSTHPHFVRCIIPNELKQPGLVDAEL
VLHQLQCNGVLERKGFPSRLIYSEFKQRYSILAPNAIPQDGKTVSEKILA
GLQMDPAEYRLGTTKVFFKAGVLGNLEEMRDERLSKIISMFQAHIRGYLI
RKAYKKLQDQRIGLSVIQRNIRKWLVLRNWQWWKLYSKVKPLL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1kk8 Chain A Residue 996 [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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PDB1kk8 Crystallographic findings on the internally uncoupled and near-rigor states of myosin: further insights into the mechanics of the motor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N124 P125 S178 G179 G181 K182 T183 E184 N237
Binding residue
(residue number reindexed from 1)		N122 P123 S176 G177 G179 K180 T181 E182 N227
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) S176 G177 T181 N227 S230 S231 G445 E447
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:1kk8, PDBe:1kk8, PDBj:1kk8
PDBsum1kk8
PubMed12297624
UniProtP24733|MYS_ARGIR Myosin heavy chain, striated muscle

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