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
-