Structure of PDB 3ng7 Chain X Binding Site BS01

Receptor Information
>3ng7 Chain X (length=427) 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
SLEFPGYIEGALETAECAVNAILHSHH
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 chain3ng7 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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PDB3ng7 Crystallographic snapshots of the complete reaction cycle of nicotine degradation by an amine oxidase of the monoamine oxidase (MAO) family
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y59 N166 M167 L198 Y311 F326 W371 G406 Y407
Binding residue
(residue number reindexed from 1)		Y59 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:3ng7, PDBe:3ng7, PDBj:3ng7
PDBsum3ng7
PubMed21383134
UniProtQ93NH4|HLNO_PAENI (S)-6-hydroxynicotine oxidase (Gene Name=6-hlno)

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