Structure of PDB 5kbi Chain A Binding Site BS02

Receptor Information
>5kbi Chain A (length=202) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGL
ERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQV
EVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACG
YSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWEPDAVSDEIIALQAE
LN
Ligand information
Ligand IDCAQ
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKeyYCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)O
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1O
FormulaC6 H6 O2
NameCATECHOL;
1,2-DIHYDROXYBENZENE
ChEMBLCHEMBL280998
DrugBankDB02232
ZINCZINC000013512214
PDB chain5kbi Chain A Residue 602 [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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PDB5kbi Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G102 P103 H106 F132 W134 Y161
Binding residue
(residue number reindexed from 1)		G88 P89 H92 F118 W120 Y147
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.39,Kd=4.12uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kbi, PDBe:5kbi, PDBj:5kbi
PDBsum5kbi
PubMed27362503
UniProtQ43965|MOPR_ACIGI Phenol regulator MopR (Gene Name=mopR)

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