Structure of PDB 7c49 Chain A Binding Site BS02

Receptor Information
>7c49 Chain A (length=434) Species: 1042876 (Pseudomonas putida S16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGGFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFA
GQEIEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVE
SISPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRI
KTLGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDT
ETHYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEI
ITAGVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYVHVKQN
LGRVFAFADEQQPLNWVQTHDYSDELGTILSITIARKETIDVNDRDAVTR
EVQKMFPGVEVLGTAAYDWTADPFSLGAWAAYGVGQLSRLKDLQAAEGRI
LFAGAETSNGWHANIDGAVESGLRAGREVKQLLS
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 chain7c49 Chain A Residue 1002 [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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PDB7c49 Molecular Deceleration Regulates Toxicant Release to Prevent Cell Damage in Pseudomonas putida S16 (DSM 28022).
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L217 Y218 W427 A461
Binding residue
(residue number reindexed from 1)		L169 Y170 W379 A413
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:7c49, PDBe:7c49, PDBj:7c49
PDBsum7c49
PubMed32873764
UniProtF8G0P2|NICA2_PSEP6 Nicotine dehydrogenase (Gene Name=nicA2)

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