PDB Entry (3nk2)

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Visualizer: MichelaNGLo
PDB ID: 3nk2 Resolution: 2.65 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: 1753.28 Depth: 28.3662
Hydrophobicity: 0.711055 Drug Score: 0.988793
Pocket Similarity: Calculate
Ligand
Ligand Name:   L-DOPAMINE
HET ID:   LDP PubChem:   681
DrugBank:   DB00988 ChEMBL:   CHEMBL59
Canonical SMILES:   NCCc1ccc(c(c1)O)O
Standard InChI:   InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Molecular Formula:   C8H11NO2 Mol. Weight:   153.17844 Heavy Atoms:   11
Charge:   0 Is Chiral:   False logP:   1.2993
HBD:   3 HBA:   3 TPSA:   66.48
#Bonds:   11 #Rotatable Bonds:   2 Shape Complexity:   0.25
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-