Structure of PDB 8qyq Chain B Binding Site BS03

Receptor Information
>8qyq Chain B (length=770) 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
MKFKLKQREEQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYV
TKGQNVQQVVYAKGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLD
IAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFI
DFGMDLQACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSS
NFQKPRNIKGKPEAHFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKK
SSLKMLSSLFANYAGFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNET
KSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPA
AIPEGQFIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLLGLLEEMRD
ERLSRIITRIQAQSRGVLSR
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 B Residue 1003 [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 R721 L770 E774
Binding residue
(residue number reindexed from 1)		Y162 T165 D166 H638 N683 R684 R693 L742 E746
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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