Structure of PDB 9f6c Chain A Binding Site BS03

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 ID

ADP

InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

9f6c Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9f6c Aficamten is a small-molecule cardiac myosin inhibitor designed to treat hypertrophic cardiomyopathy.
Resolution	2.33 Å
Binding residue (original residue number in PDB)	N126 P127 G181 G183 K184 T185 V186 N238
Binding residue (residue number reindexed from 1)	N94 P95 G149 G151 K152 T153 V154 N197
Annotation score	4

External links

PDB	RCSB:9f6c, PDBe:9f6c, PDBj:9f6c
PDBsum	9f6c
PubMed	39196032
UniProt	Q9BE39\|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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