Structure of PDB 4rpn Chain D Binding Site BS03

Receptor Information

>4rpn Chain D (length=218) 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
NIWLRRVIAKIGFQNPPA

Ligand information

Ligand ID

PCI

InChI

InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

InChIKey

IZUPBVBPLAPZRR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
ACDLabs 10.04	Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
CACTVS 3.341	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Formula

C6 H Cl5 O

Name

PENTACHLOROPHENOL

PDB chain

4rpn Chain C Residue 402 [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	4rpn Structures of the Inducer-Binding Domain of Pentachlorophenol-Degrading Gene Regulator PcpR from Sphingobium chlorophenolicum.
Resolution	2.272 Å
Binding residue (original residue number in PDB)	V236 E240
Binding residue (residue number reindexed from 1)	V148 E152
Annotation score	1
Binding affinity	MOAD: Kd=110nM PDBbind-CN: -logKd/Ki=6.96,Kd=110nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4rpn, PDBe:4rpn, PDBj:4rpn
PDBsum	4rpn
PubMed	25397598
UniProt	P52679\|PCPR_SPHCR PCP degradation transcriptional activation protein (Gene Name=pcpR)

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