Structure of PDB 7khn Chain A Binding Site BS03

Receptor Information
>7khn Chain A (length=438) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAG
QEIEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVES
ISPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIK
TLGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTE
THYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEII
TAGVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNL
GRVFAFADEQQPLNWVQTHDYSDELGTILSITIARKETIDVNDRDAVTRE
VQKMFPGVEVLGTAAYDWTADPFSLGAYAAYGVGQLSRLKDLQAAEGRIL
FAGAETSNGWHAYIDGAVESGLRAGREVKQLLSLEHHH
Ligand information
Ligand IDNCT
InChIInChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChIKeySNICXCGAKADSCV-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1CCC[C@H]1c2cccnc2
ACDLabs 10.04n1cc(ccc1)C2N(C)CCC2
CACTVS 3.341CN1CCC[C@H]1c2cccnc2
OpenEye OEToolkits 1.5.0CN1CCCC1c2cccnc2
CACTVS 3.341CN1CCC[CH]1c2cccnc2
FormulaC10 H14 N2
Name(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE;
(S)-(-)-NICOTINE;
3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE
ChEMBLCHEMBL3
DrugBankDB00184
ZINCZINC000000391812
PDB chain7khn Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7khn Fast Kinetics Reveals Rate-Limiting Oxidation and the Role of the Aromatic Cage in the Mechanism of the Nicotine-Degrading Enzyme NicA2.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		Y214 M246 E249
Binding residue
(residue number reindexed from 1)		Y165 M197 E200
Annotation score2
Enzymatic activity
Enzyme Commision number 1.4.2.2: nicotine dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7khn, PDBe:7khn, PDBj:7khn
PDBsum7khn
PubMed33464876
UniProtF8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)

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