Structure of PDB 3e5u Chain C Binding Site BS01

Receptor Information
>3e5u Chain C (length=219) Species: 272564 (Desulfitobacterium hafniense DCB-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFCGAIIPDNFFPIEKLRNYTQMGLIRDFAKGSAVIMPGEEITSMIFLVE
GKIKLDIIFEDGSEKLLYYAGGNSLIGKLYPTGNNIYATAMEPTRTCWFS
EKSLRTVFRTDEDMIFEIFKNYLTKVAYYARQVAEMNTYNPTIRILRLFY
ELCSSQGKRVGDTYEITMPLSQKSIGEITGVHHVTVSRVLASLKRENILD
KKKNKIIVYNLGELKHLSE
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 chain3e5u Chain C Residue 504 [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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PDB3e5u Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Resolution1.83 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 affinityPDBbind-CN: -logKd/Ki=5.85,Kd=1.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3e5u, PDBe:3e5u, PDBj:3e5u
PDBsum3e5u
PubMed18717788
UniProtB8FW11

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