PDB Entry (3nk1) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3nk1 | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20006620 | DOI: 10.1016/j.jmb.2009.12.009 | |
Protein |
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Protein Name: 6-hydroxy-L-nicotine oxidase | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: Q93NH4 (Q93NH4_PAENI) | Organism: Paenarthrobacter nicotinovorans |
Gene Symbol: - | Gene ID: 15879608 |
Pocket Descriptors | |
Volume: 1829.7 | Depth: 28.4225 |
Hydrophobicity: 0.696517 | Drug Score: 0.990785 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: SEROTONIN | ||
HET ID: SRO | PubChem: 5202 | |
DrugBank: DB08839 | ChEMBL: CHEMBL39 | |
Canonical SMILES: NCCc1c[nH]c2c1cc(O)cc2 | ||
Standard InChI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 | ||
Molecular Formula: C10H12N2O | Mol. Weight: 176.21507 | Heavy Atoms: 13 |
Charge: 0 | Is Chiral: False | logP: 2.075 |
HBD: 3 | HBA: 2 | TPSA: 62.04 |
#Bonds: 15 | #Rotatable Bonds: 2 | Shape Complexity: 0.2 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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