PDB Entry (5yc8)

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Visualizer: MichelaNGLo

PDB ID: 5yc8 Resolution: 2.5 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: 1513.6 Depth: 30.8504
Hydrophobicity: 0.717868 Drug Score: 0.93756
Pocket Similarity: Calculate
Ligand
Ligand Name:   N-methyl scopolamine
HET ID:   3C0 PubChem:   71183
DrugBank:   DB11315 ChEMBL:   CHEMBL376897
Canonical SMILES:   OC[C@H](c1ccccc1)C(=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/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
Molecular Formula:   C18H24NO4+ Mol. Weight:   318.38745 Heavy Atoms:   23
Charge:   1 Is Chiral:   True logP:   1.0215
HBD:   1 HBA:   4 TPSA:   59.06
#Bonds:   32 #Rotatable Bonds:   5 Shape Complexity:   0.6111111
Stereocomplexity:   0.33333334 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Kd : 6.400000095367432 nM