Structure of PDB 5kbh Chain A Binding Site BS02

Receptor Information
>5kbh 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
YSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWENDAVSDEIIALQAE
LN
Ligand information
Ligand ID3CH
InChIInChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKeyHORNXRXVQWOLPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc(O)ccc1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)O
CACTVS 3.341Oc1cccc(Cl)c1
FormulaC6 H5 Cl O
Name3-CHLOROPHENOL
ChEMBLCHEMBL41172
DrugBankDB01957
ZINCZINC000000404329
PDB chain5kbh 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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PDB5kbh Structural Basis of Selective Aromatic Pollutant Sensing by the Effector Binding Domain of MopR, an NtrC Family Transcriptional Regulator.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G102 P103 H106 F132 A162 Y165 Y176
Binding residue
(residue number reindexed from 1)		G88 P89 H92 F118 A148 Y151 Y162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.26,Kd=0.55uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kbh, PDBe:5kbh, PDBj:5kbh
PDBsum5kbh
PubMed27362503
UniProtQ43965|MOPR_ACIGI Phenol regulator MopR (Gene Name=mopR)

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