PDB Entry (5cxv) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5cxv | Resolution: 2.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26958838 | DOI: 10.1038/nature17188 | |
Protein |
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Protein Name: Muscarinic acetylcholine receptor M1 | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P11229 (ACM1_HUMAN) | Organism: Homo sapiens |
Gene Symbol: CHRM1 | Gene ID: 1128 |
Pocket Descriptors | |
Volume: 799.296 | Depth: 33.4268 |
Hydrophobicity: 0.72549 | Drug Score: 0.544879 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane | ||
HET ID: 0HK | PubChem: 5487427 | |
DrugBank: DB01409 | ChEMBL: CHEMBL1900528 | |
Canonical SMILES: O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3 | ||
Standard InChI: InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ | ||
Molecular Formula: C19H22NO4S2+ | Mol. Weight: 392.51227 | Heavy Atoms: 26 |
Charge: 1 | Is Chiral: True | logP: 2.3045 |
HBD: 1 | HBA: 6 | TPSA: 115.54 |
#Bonds: 35 | #Rotatable Bonds: 5 | Shape Complexity: 0.5263158 |
Stereocomplexity: 0.2631579 | Ligand Type: Small Molecule |
Binding Affinity |
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