Structure of PDB 4rpo Chain A Binding Site BS01

Receptor Information
>4rpo Chain A (length=219) Species: 46429 (Sphingobium chlorophenolicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFDPGTSNRNFRIAASDFGQALMLPRLYATLEETAPQVRVTGVNLRHGPL
VEELESGSIDIAFGGFPTLSAGIKTQTLFREEYVCVMRQSHPALTHGLDL
EAFRQCRHIIVTAHEFNHVHEQVEARLLELLPPESIRFTTENFLVSAVIA
EETDVILTIPSRLARWFANRGGLTIFPVPIELPSIEVKQYWHERYDKDPG
NIWLRRVIAKIGFQNPPAE
Ligand information
Ligand IDT6C
InChIInChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKeyLINPIYWFGCPVIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c(c1Cl)O)Cl)Cl
CACTVS 3.370Oc1c(Cl)cc(Cl)cc1Cl
ACDLabs 12.01Clc1cc(Cl)cc(Cl)c1O
FormulaC6 H3 Cl3 O
Name2,4,6-trichlorophenol
ChEMBLCHEMBL309917
DrugBank
ZINCZINC000000391974
PDB chain4rpo Chain A Residue 401 [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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PDB4rpo Structures of the Inducer-Binding Domain of Pentachlorophenol-Degrading Gene Regulator PcpR from Sphingobium chlorophenolicum.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S104 F106 F151 F167 E169 H206 F231 P248
Binding residue
(residue number reindexed from 1)		S16 F18 F63 F79 E81 H118 F143 P160
Annotation score1
Binding affinityMOAD: Kd=22.8nM
PDBbind-CN: -logKd/Ki=7.64,Kd=22.8nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4rpo, PDBe:4rpo, PDBj:4rpo
PDBsum4rpo
PubMed25397598
UniProtP52679|PCPR_SPHCR PCP degradation transcriptional activation protein (Gene Name=pcpR)

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