Structure of PDB 8qyq Chain A Binding Site BS01

Receptor Information
>8qyq Chain A (length=781) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAEMAAFGEAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKEEFVKATIL
SREGGKVTAETEHGKTVTVKEDQVLQQNPPKFDKIEDMAMLTFLHEPAVL
YNLKERYASWMIYTYSGLFCVTINPYKWLPVYNAEVVAAYRGKKRSEAPP
HIFSISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAIG
GKGTLEDQIIQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASA
DIETYLLEKSRVIFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYA
FISQGETTVASIDDAEELMATDNAFDVLGFTTEEKNSMYKLTGAIMHFGN
MKFKLKQREQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVT
KGQNVQQVVYAKGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDI
AGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFID
FGMDLQACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSSN
FQKPRNIKGKPEAHFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKKS
SLKMLSSLFANYAGFDSFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPN
ETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILN
PAAIPEGQFIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLLGLLEEM
RDERLSRIITRIQAQSRGVLSRMEFKKLLER
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 chain8qyq Chain A Residue 1001 [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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PDB8qyq Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		N126 P127 X129 W130 G181 G183 K184 T185 V186 N238
Binding residue
(residue number reindexed from 1)		N124 P125 X127 W128 G179 G181 K182 T183 V184 N227
Annotation score4
Enzymatic activity
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:8qyq, PDBe:8qyq, PDBj:8qyq
PDBsum8qyq
PubMed38014327
UniProtQ9BE39|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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