PDB Entry (3ngc)

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Visualizer: MichelaNGLo

PDB ID: 3ngc Resolution: 2.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20006620 DOI: 10.1016/j.jmb.2009.12.009
Protein
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
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
-