Structure of PDB 8qyq Chain A Binding Site BS04

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 IDXB2
InChIInChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyRLCLASQCAPXVLM-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C
CACTVS 3.385CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc2
FormulaC15 H19 N3 O2
Name6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
ChEMBLCHEMBL4297517
DrugBankDB14921
ZINC
PDB chain8qyq Chain A Residue 1004 [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)		Y164 T167 D168 H666 N711 R712 I713 L770 E774
Binding residue
(residue number reindexed from 1)		Y162 T165 D166 H640 N685 R686 I687 L744 E748
Annotation score1
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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