Structure of PDB 8dq8 Chain A Binding Site BS01

Receptor Information
>8dq8 Chain A (length=432) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQ
EIELGGTWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGIVESI
SPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKT
LGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTET
HYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIIT
AGVVVMTVPLNTYKHIDFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNLG
RVFAFADEQQPLNWVQTRDYSDELGTILSITIARKETIDVNDRDAVTREV
QKMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAAEGRIVF
AGAETSNGWHASIDGAVESGLRAGREVKQLLS
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 chain8dq8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dq8 Directed evolution unlocks oxygen reactivity for a nicotine degrading flavoenzyme
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y218 E249 T250 W364 T381 W427 A461
Binding residue
(residue number reindexed from 1)		Y168 E199 T200 W314 T331 W377 A411
Annotation score2
Enzymatic activity
Enzyme Commision number 1.4.2.2: nicotine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0019608 nicotine catabolic process
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8dq8, PDBe:8dq8, PDBj:8dq8
PDBsum8dq8
PubMed37770699
UniProtF8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)

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