Structure of PDB 2h6b Chain B Binding Site BS02

Receptor Information
>2h6b Chain B (length=235) Species: 49338 (Desulfitobacterium hafniense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFCGAIIPDNFFPIEKLRNYTQMGLIRDFAKGSAVIMPGEEITSMIFLVE
GKIKLDIIFEDGSEKLLYYAGGNSLIGKLYPTGNNIYATAMEPTRTCWFS
EKSLRTVFRTDEDMIFEIFKNYLTKVAYYARQVAEMNTYNPTIRILRLFY
ELCSSQGKRVGDTYEITMPLSQKSIGEITGVHHVTVSRVLACLKRENILD
KKKNKIIVYNLGELKHLSEQTSYYSDPNSSSVDKL
Ligand information
Ligand ID3C4
InChIInChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKeyIYTUKSIOQKTZEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc(ccc1O)CC(=O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)O)Cl)O
CACTVS 3.341OC(=O)Cc1ccc(O)c(Cl)c1
FormulaC8 H7 Cl O3
Name(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID
ChEMBLCHEMBL592010
DrugBank
ZINCZINC000000407042
PDB chain2h6b Chain B Residue 301 [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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PDB2h6b CprK Crystal Structures Reveal Mechanism for Transcriptional Control of Halorespiration.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y76 I84 G85 K86 T90 N92 I94 K133
Binding residue
(residue number reindexed from 1)		Y68 I76 G77 K78 T82 N84 I86 K125
Annotation score1
Binding affinityMOAD: Kd=4.1uM
PDBbind-CN: -logKd/Ki=5.39,Kd=4.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2h6b, PDBe:2h6b, PDBj:2h6b
PDBsum2h6b
PubMed16803881
UniProtQ8RPJ2

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