Structure of PDB 3ngc Chain X Binding Site BS01

Receptor Information
>3ngc 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 IDHNL
InChIInChI=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
InChIKeyATRCOGLZUCICIV-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCCC1c2ccc(nc2)O
CACTVS 3.352CN1CCC[CH]1c2ccc(O)nc2
CACTVS 3.352CN1CCC[C@H]1c2ccc(O)nc2
OpenEye OEToolkits 1.7.0C[N@@]1CCC[C@H]1c2ccc(nc2)O
ACDLabs 11.02n1cc(ccc1O)C2N(C)CCC2
FormulaC10 H14 N2 O
Name5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol;
6-hydroxy-L-nicotine
ChEMBL
DrugBank
ZINCZINC000008576195
PDB chain3ngc Chain X Residue 433 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ngc Crystal structure analysis of free and substrate-bound 6-hydroxy-L-nicotine oxidase from Arthrobacter nicotinovorans.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N166 M167 L198 Y311 F326 W371 G406 Y407
Binding residue
(residue number reindexed from 1)		N166 M167 L198 Y311 F326 W371 G406 Y407
Annotation score2
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:3ngc, PDBe:3ngc, PDBj:3ngc
PDBsum3ngc
PubMed20006620
UniProtQ93NH4|HLNO_PAENI (S)-6-hydroxynicotine oxidase (Gene Name=6-hlno)

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