Structure of PDB 5kbg Chain A Binding Site BS02

Receptor Information

>5kbg Chain A (length=203) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLE
RTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQVE
VNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACGY
SSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWEFMSPDAVSDEIIALQ
AEL

Ligand information

Ligand ID

JZ0

InChI

InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

InChIKey

QWVGKYWNOKOFNN-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.352 OpenEye OEToolkits 1.7.0	Cc1ccccc1O

Formula

C7 H8 O

Name

o-cresol;
ortho-cresol,2-methylphenol

PDB chain

5kbg Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5kbg Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	G102 P103 H106 F132 Y161 A162 Y176
Binding residue (residue number reindexed from 1)	G87 P88 H91 F117 Y146 A147 Y161
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.11,Kd=0.78uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5kbg, PDBe:5kbg, PDBj:5kbg
PDBsum	5kbg
PubMed	27362503
UniProt	Q43965\|MOPR_ACIGI Phenol regulator MopR (Gene Name=mopR)

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