Structure of PDB 7khn Chain A Binding Site BS02

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 502 [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)		L217 Y218 W364 Y427 A461
Binding residue
(residue number reindexed from 1)		L168 Y169 W315 Y378 A412
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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