PDB Entry (4u15)

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Visualizer: MichelaNGLo

PDB ID: 4u15 Resolution: 2.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25450769 DOI: 10.1016/j.str.2014.08.022
Protein
Protein Name: Muscarinic acetylcholine receptor M3
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P20309 (ACM3_HUMAN) Organism: Homo sapiens
Gene Symbol: CHRM3 Gene ID: 1131
Pocket Descriptors
Volume: 528.512 Depth: 26.703
Hydrophobicity: 0.735537 Drug Score: 0.126357
Pocket Similarity: Calculate
Ligand
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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