Structure of PDB 9f6c Chain A Binding Site BS02

Receptor Information
>9f6c Chain A (length=717) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKKDVFVPDDKEEFVKATILSREGGKVTAETEHGKTVTVKEDQVLQQNPP
KFDKIEDMAMLTFLHEPAVLYNLKERYASWMIYTYSGLFCVTINPYKWLP
VYNAEVVAAYRGKKRSEAPPHIFSISDNAYQYMLTDRENQSILITGESGA
GKTVNTKRVIQYFAVIAAITGKGTLEDQIIQANPALEAFGNAKTVRNDNS
SRFGKFIRIHFGATGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILS
NKKPELLDMLLITNNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGF
TTEEKNSMYKLTGAIMHFGNMKFKLKQREQAEPDGTEEADKSAYLMGLNS
ADLLKGLCHPRVKVGNEYVTKGQNVQQVVYAKGALAKAVYERMFNWMVTR
INATLETKQPRQYFIGVLDIAGFEIFDFNSFEQLCINFTNEKLQQFFNHH
MFVLEQEEYKKEGIEWEFIDFGMDLQACIDLIEKPMGIMSILEEECMFPK
ATDMTFKAKLFDNHLGKSSNFQKPRNIKGKPEAHFSLIHYAGTVDYNIIG
WLQKNKDPLNETVVDLYKKSSLKMLSSLFANYAQTVSALHRENLNKLMTN
LRSTHPHFVRCIIPNETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPN
RILYGDFRQRYRILNPAAIPIDSRKGAEKLLGSLDIDHNQYKFGHTKVFF
KAGLLGLLEEMRDERLS
Ligand information
Ligand ID6I6
InChIInChI=1S/C18H19N5O2/c1-3-16-21-17(22-25-16)12-4-6-14-11(8-12)5-7-15(14)20-18(24)13-9-19-23(2)10-13/h4,6,8-10,15H,3,5,7H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyIOVAZWDIRCRMTM-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1onc(n1)c2ccc3[CH](CCc3c2)NC(=O)c4cnn(C)c4
OpenEye OEToolkits 2.0.7CCc1nc(no1)c2ccc3c(c2)CCC3NC(=O)c4cnn(c4)C
CACTVS 3.385CCc1onc(n1)c2ccc3[C@@H](CCc3c2)NC(=O)c4cnn(C)c4
OpenEye OEToolkits 2.0.7CCc1nc(no1)c2ccc3c(c2)CC[C@H]3NC(=O)c4cnn(c4)C
FormulaC18 H19 N5 O2
Nameaficamten;
~{N}-[(1~{R})-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1~{H}-inden-1-yl]-1-methyl-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9f6c Chain A 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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PDB9f6c Aficamten is a small-molecule cardiac myosin inhibitor designed to treat hypertrophic cardiomyopathy.
Resolution2.33 Å
Binding residue
(original residue number in PDB)
R243 F244 G245 Y266 L267 I462 A463 F473 E474 I478 T481 N654 L655
Binding residue
(residue number reindexed from 1)
R202 F203 G204 Y225 L226 I420 A421 F431 E432 I436 T439 N593 L594
Annotation score1
External links
PDB RCSB:9f6c, PDBe:9f6c, PDBj:9f6c
PDBsum9f6c
PubMed39196032
UniProtQ9BE39|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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