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Structure of PDB 6oij Chain R Binding Site BS03

Receptor Information
>6oij Chain R (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACAD
LIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASQASVMNLLLISF
DRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGER
TVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARE
LAALQGEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELG
YWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIP
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain6oij Chain R Residue 503 [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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PDB6oij Structures of the M1 and M2 muscarinic acetylcholine receptor/G-protein complexes.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		C69 A143 I146 W150
Binding residue
(residue number reindexed from 1)		C48 A122 I125 W129
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0016907 G protein-coupled acetylcholine receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0040012 regulation of locomotion
GO:0046541 saliva secretion
GO:0050890 cognition
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:6oij, PDBe:6oij, PDBj:6oij
PDBsum6oij
PubMed31073061
UniProtP11229|ACM1_HUMAN Muscarinic acetylcholine receptor M1 (Gene Name=CHRM1)

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