Structure of PDB 8qyu Chain B Binding Site BS03

Receptor Information
>8qyu Chain B (length=756) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAEMAAFGEAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKEEFVKATIL
SRGKVTAETKTVTVKEDQVLQQNPPKFDKIEDMAMLTFLHEPAVLYNLKE
RYASWMIYTYSGLFCVTINPYKWLPVYNAEVVAAYRGKKRSEAPPHIFSI
SDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAITLEDQI
IQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASADIETYLLEK
SRVIFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYAFISQGETTV
ASIDDAEELMATDNAFDVLGFTTEEKNSMYKLTGAIMHFGNMKFKLQAEP
DGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVTKGQNVQQVVYAKG
ALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDIAGFEIFDFNSFEQ
LCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFIDFGMDLQACIDLIE
KPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSSNFQKPRNIKGKPEA
HFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKKSSLKMLSSLFATVS
ALHRENLNKLMTNLRSTHPHFVRCIIPNETKSPGVIDNPLVMHQLRCNGV
LEGIRICRKGFPNRILYGDFRQRYRILNPAAIPQFIDSRKGAEKLLGSLD
IDHNQYKFGHTKVFFKAGLLGLLEEMRDERLSRIITRIQAQSRGVLSRME
FKKLLE
Ligand information
Ligand ID2OW
InChIInChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKeyRFUBTTPMWSKEIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C)ccc2)CC3
OpenEye OEToolkits 1.9.2Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC
CACTVS 3.385COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
FormulaC20 H24 F N5 O3
Namemethyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate;
omecamtiv mercarbil
ChEMBLCHEMBL1800955
DrugBankDB11816
ZINCZINC000038253214
PDB chain8qyu Chain B Residue 910 [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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PDB8qyu Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		K146 Y164 T167 D168 H666 P710 N711 R712 Y722
Binding residue
(residue number reindexed from 1)		K139 Y157 T160 D161 H618 P662 N663 R664 Y674
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:8qyu, PDBe:8qyu, PDBj:8qyu
PDBsum8qyu
PubMed38014327
UniProtQ9BE39|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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