PDB Entry (3ngc) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3ngc | Resolution: 2.25 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: 1810.43 | Depth: 31.2128 |
Hydrophobicity: 0.697337 | Drug Score: 0.993981 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol | ||
HET ID: HNL | PubChem: 439383 | |
DrugBank: - | ChEMBL: CHEMBL1233372 | |
Canonical SMILES: CN1CCC[C@H]1c1ccc(nc1)O | ||
Standard InChI: InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1 | ||
Molecular Formula: C10H14N2O | Mol. Weight: 178.23096 | Heavy Atoms: 13 |
Charge: 0 | Is Chiral: True | logP: 1.4918 |
HBD: 1 | HBA: 3 | TPSA: 36.36 |
#Bonds: 15 | #Rotatable Bonds: 1 | Shape Complexity: 0.5 |
Stereocomplexity: 0.1 | Ligand Type: Small Molecule |
Binding Affinity |
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