Structure of PDB 8qyu Chain B Binding Site BS01

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 IDADP
InChIInChI=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
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8qyu Chain B Residue 901 [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)		N126 P127 G181 G183 K184 T185 V186 N238
Binding residue
(residue number reindexed from 1)		N119 P120 G174 G176 K177 T178 V179 N218
Annotation score4
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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