Structure of PDB 4rpn Chain D Binding Site BS02

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 D 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)	F106 A109 L110 P113 R114 R250 L251 W254
Binding residue (residue number reindexed from 1)	F18 A21 L22 P25 R26 R162 L163 W166
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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