Structure of PDB 8efh Chain A Binding Site BS02

Receptor Information
>8efh Chain A (length=734) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAVFGAAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKQEFVKAKIVSRE
GGKVTAETEYGKTVTVKEDQVMQQNPPKFDKIEDMAMLTFLHEPAVLYNL
KDRYGSWMIYTYSGLFCVTVNPYKWLPVYTPEVVAAYRGKKRSEAPPHIF
SISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVLEDQIIQA
NPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASADIETYLLEKSRV
IFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYAFISQGETTVASI
DDAEELMATDNAFDVLGFTSEEKNSMYKLTGAIMHFGNMKFKLKQREEQA
EPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVTKGQNVQQVIYA
TGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDIAGFEIFDFNSF
EQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWTFIDFGMDLQACIDL
IEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSANFQKPRNIKGKP
EAHFSLIHYAGIVDYNIIGWLQKNKDPLNETVVGLYQKSSLKLLSTLFAN
KKGSSFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNETKSPGVMDNPL
VMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPASRKGAEKLLS
SLDIDHNQYKFGHTKVFFKAGLLGLLEEMRDERL
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 chain8efh Chain A Residue 2002 [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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PDB8efh Conformational changes linked to ADP release from human cardiac myosin bound to actin-tropomyosin.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		N126 P127 G181 G183 K184 T185 V186 N238 N240
Binding residue
(residue number reindexed from 1)		N121 P122 G176 G178 K179 T180 V181 N215 N217
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:8efh, PDBe:8efh, PDBj:8efh
PDBsum8efh
PubMed36633586
UniProtP12883|MYH7_HUMAN Myosin-7 (Gene Name=MYH7)

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