Structure of PDB 5kbe Chain A Binding Site BS02

Receptor Information
>5kbe Chain A (length=199) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGL
ERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQV
EVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACG
YSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWDAVSDEIIALQAEL
Ligand information
Ligand IDIPH
InChIInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyISWSIDIOOBJBQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)O
FormulaC6 H6 O
NamePHENOL
ChEMBLCHEMBL14060
DrugBankDB03255
ZINCZINC000005133329
PDB chain5kbe 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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PDB5kbe Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G102 P103 H106 F132 Y161 Y165
Binding residue
(residue number reindexed from 1)		G88 P89 H92 F118 Y147 Y151
Annotation score1
Binding affinityMOAD: Kd=0.46uM
PDBbind-CN: -logKd/Ki=6.34,Kd=0.46uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kbe, PDBe:5kbe, PDBj:5kbe
PDBsum5kbe
PubMed27362503
UniProtQ43965|MOPR_ACIGI Phenol regulator MopR (Gene Name=mopR)

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