PDB Entry (2aot) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2aot | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16168438 | DOI: 10.1016/j.jmb.2005.08.040 | |
Protein |
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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 |
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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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