PDB Entry (5zk3) Download |
||
Visualizer: MichelaNGLo |
||
PDB ID: 5zk3 | Resolution: 2.6 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30420692 | DOI: 10.1038/s41589-018-0152-y | |
Protein |
|
Protein Name: Muscarinic acetylcholine receptor M2 | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P08172 (ACM2_HUMAN) | Organism: Homo sapiens |
Gene Symbol: CHRM2 | Gene ID: 1129 |
Pocket Descriptors | |
Volume: 1653.38 | Depth: 29.3152 |
Hydrophobicity: 0.730061 | Drug Score: 0.991604 |
Pocket Similarity: Calculate |
Ligand |
||
Ligand Name: (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate | ||
HET ID: QNB | PubChem: 688566 | |
DrugBank: - | ChEMBL: CHEMBL558910 | |
Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)O[C@H]1CN2CCC1CC2 | ||
Standard InChI: InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1 | ||
Molecular Formula: C21H23NO3 | Mol. Weight: 337.41223 | Heavy Atoms: 25 |
Charge: 0 | Is Chiral: True | logP: 2.4978 |
HBD: 1 | HBA: 4 | TPSA: 49.77 |
#Bonds: 29 | #Rotatable Bonds: 5 | Shape Complexity: 0.3809524 |
Stereocomplexity: 0.14285715 | Ligand Type: Small Molecule |
Binding Affinity |
||
- |