Structure of PDB 8qyr Chain B Binding Site BS01

Receptor Information
>8qyr Chain B (length=711) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKDVFVPDDKEEFVKATILSREGGKVTAETEHGKTVTVKEDQVLQQNPPK
FDKIEDMAMLTFLHEPAVLYNLKERYASWMIYTYSGLFCVTINPYKWLPV
YNAEVVAAYRGKKRSEAPPHIFSISDNAYQYMLTDRENQSILITGESGAG
KTVNTKRVIQYFAVIAAIGGKGTLEDQIIQANPALEAFGNAKTVRNDNSS
RFGKFIRIHFGATGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILSN
KKPELLDMLLITNNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGFT
TEEKNSMYKLTGAIMHFGNMKFKLKEQAEPDGTEEADKSAYLMGLNSADL
LKGLCHPRVKVGNEYVTKGQNVQQVVYAKGALAKAVYERMFNWMVTRINA
TLETKQPRQYFIGVLDIAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFV
LEQEEYKKEGIEWEFIDFGMDLQACIDLIEKPMGIMSILEEECMFPKATD
MTFKAKLFDNHLGKSSNFQKPRKPEAHFSLIHYAGTVDYNIIGWLQKNKD
PLNETVVDLYKKSSLKMLSSLFANYAFQTVSALHRENLNKLMTNLRSTHP
HFVRCIIPNETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGD
FRQRYRILNPAAIPDIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLL
GLLEEMRDERL
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 chain8qyr Chain B Residue 801 [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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PDB8qyr Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y164 T167 D168 H666 N711 R712 I713 R721 E774
Binding residue
(residue number reindexed from 1)		Y131 T134 D135 H599 N644 R645 I646 R654 E704
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:8qyr, PDBe:8qyr, PDBj:8qyr
PDBsum8qyr
PubMed38014327
UniProtQ9BE39|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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