PDB Entry (2aot)

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Visualizer: MichelaNGLo

PDB ID: 2aot Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16168438 DOI: 10.1016/j.jmb.2005.08.040
Protein
Protein Name: Histamine N-methyltransferase
Protein Class: TRANSCRIPTION REGULATOR
Uniprot ID/ACC: P50135 (HNMT_HUMAN) Organism: Homo sapiens
Gene Symbol: HNMT Gene ID: 3176
Pocket Descriptors
Volume: 854.976 Depth: 26.5159
Hydrophobicity: 0.733333 Drug Score: 0.697443
Pocket Similarity: Calculate
Ligand
Ligand Name:   N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
HET ID:   2PM PubChem:   3100
DrugBank:   DB01075 ChEMBL:   CHEMBL657
Canonical SMILES:   CN(CCOC(c1ccccc1)c1ccccc1)C
Standard InChI:   InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
Molecular Formula:   C17H21NO Mol. Weight:   255.35474 Heavy Atoms:   19
Charge:   0 Is Chiral:   False logP:   3.3542
HBD:   0 HBA:   2 TPSA:   12.47
#Bonds:   20 #Rotatable Bonds:   6 Shape Complexity:   0.29411766
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
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