Structure of PDB 6c71 Chain D Binding Site BS01

Receptor Information
>6c71 Chain D (length=439) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQE
IEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVESIS
PDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKTL
GLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTETH
YRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIITA
GVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNLGR
VFAFADEQQPLNWVQTHDYSDELGTILSITIARKETIDVNDRDAVTREVQ
KMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAAEGRILFA
GAETSNGWHANIDGAVESGLRAGREVKQLLSLEHHHHHH
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 chain6c71 Chain D Residue 501 [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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PDB6c71 Crystallography Coupled with Kinetic Analysis Provides Mechanistic Underpinnings of a Nicotine-Degrading Enzyme.
Resolution2.649 Å
Binding residue
(original residue number in PDB)		L217 Y218 T250 W364 T381 W427 A461
Binding residue
(residue number reindexed from 1)		L166 Y167 T199 W313 T330 W376 A410
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H110
Catalytic site (residue number reindexed from 1) H59
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:6c71, PDBe:6c71, PDBj:6c71
PDBsum6c71
PubMed29812904
UniProtF8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)

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