Structure of PDB 3nk0 Chain X Binding Site BS04

Receptor Information
>3nk0 Chain X (length=425) Species: 29320 (Paenarthrobacter nicotinovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDAIVVGGGFSGLKAARDLTNAGKKVLLLEGGERLGGRAYSRESRNVPG
LRVEIGGAYLHRKHHPRLAAELDRYGIPTAAASEFTSFRHRLGPTAVDQA
FPIPGSEAVAVEAATYTLLRDAHRIDLEKGLENQDLEDLDIPLNEYVDKL
DLPPVSRQFLLAWAWNMLGQPADQASALWMLQLVAAHHYSILGVVLSLDE
VFSNGSADLVDAMSQEIPEIRLQTVVTGIDQSGDVVNVTVKDGHAFQAHS
VIVATPMNTWRRIVFTPALPERRRSVIEEGHGGQGLKILIHVRGAEAGIE
CVGDGIFPTLYDYCEVSESERLLVAFTDSGSFDPTDIGAVKDAVLYYLPE
VEVLGIDYHDWIADPLFEGPWVAPRVGQFSRVHKELGEPAGRIHFVGSDV
SLEFPGYIEGALETAECAVNAILHS
Ligand information
Ligand IDHNM
InChIInChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)
InChIKeyUMLOUOBDBGOHHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNCCCC(=O)c1ccc(O)nc1
OpenEye OEToolkits 1.7.0CNCCCC(=O)c1ccc(nc1)O
ACDLabs 12.01O=C(c1cnc(O)cc1)CCCNC
FormulaC10 H14 N2 O2
Name1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one
ChEMBL
DrugBank
ZINCZINC000008576216
PDB chain3nk0 Chain X Residue 436 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nk0 Crystal structure analysis of free and substrate-bound 6-hydroxy-L-nicotine oxidase from Arthrobacter nicotinovorans.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F85 V195 L196 L198 E300
Binding residue
(residue number reindexed from 1)		F85 V195 L196 L198 E300
Annotation score5
Enzymatic activity
Enzyme Commision number 1.5.3.5: (S)-6-hydroxynicotine oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0018531 (S)-6-hydroxynicotine oxidase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0019608 nicotine catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nk0, PDBe:3nk0, PDBj:3nk0
PDBsum3nk0
PubMed20006620
UniProtQ93NH4|HLNO_PAENI (S)-6-hydroxynicotine oxidase (Gene Name=6-hlno)

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