Structure of PDB 6wjc Chain A Binding Site BS02

Receptor Information
>6wjc Chain A (length=445) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLS
LACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASQARVMNL
LLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQY
LVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETE
NRNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKA
IGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAL
INMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRV
ITTFRTGTWDAYFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCK
DCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRW
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 chain6wjc Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wjc Structure and selectivity engineering of the M1muscarinic receptor toxin complex.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		Y62 C69 P139 W150
Binding residue
(residue number reindexed from 1)		Y46 C53 P123 W134
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016907 G protein-coupled acetylcholine receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0040012 regulation of locomotion
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
GO:0046541 saliva secretion
GO:0050890 cognition
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wjc, PDBe:6wjc, PDBj:6wjc
PDBsum6wjc
PubMed32646996
UniProtD9IEF7;
P11229|ACM1_HUMAN Muscarinic acetylcholine receptor M1 (Gene Name=CHRM1)

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