Structure of PDB 8qyr Chain B Binding Site BS03

Receptor Information
>8qyr Chain B (length=711) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKDVFVPDDKEEFVKATILSREGGKVTAETEHGKTVTVKEDQVLQQNPPK
FDKIEDMAMLTFLHEPAVLYNLKERYASWMIYTYSGLFCVTINPYKWLPV
YNAEVVAAYRGKKRSEAPPHIFSISDNAYQYMLTDRENQSILITGESGAG
KTVNTKRVIQYFAVIAAIGGKGTLEDQIIQANPALEAFGNAKTVRNDNSS
RFGKFIRIHFGATGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILSN
KKPELLDMLLITNNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGFT
TEEKNSMYKLTGAIMHFGNMKFKLKEQAEPDGTEEADKSAYLMGLNSADL
LKGLCHPRVKVGNEYVTKGQNVQQVVYAKGALAKAVYERMFNWMVTRINA
TLETKQPRQYFIGVLDIAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFV
LEQEEYKKEGIEWEFIDFGMDLQACIDLIEKPMGIMSILEEECMFPKATD
MTFKAKLFDNHLGKSSNFQKPRKPEAHFSLIHYAGTVDYNIIGWLQKNKD
PLNETVVDLYKKSSLKMLSSLFANYAFQTVSALHRENLNKLMTNLRSTHP
HFVRCIIPNETKSPGVIDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGD
FRQRYRILNPAAIPDIDSRKGAEKLLGSLDIDHNQYKFGHTKVFFKAGLL
GLLEEMRDERL
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 chain8qyr Chain B Residue 807 [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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PDB8qyr Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N126 P127 G181 G183 K184 T185 V186 N238
Binding residue
(residue number reindexed from 1)		N93 P94 G148 G150 K151 T152 V153 N196
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:8qyr, PDBe:8qyr, PDBj:8qyr
PDBsum8qyr
PubMed38014327
UniProtQ9BE39|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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