Structure of PDB 4rpn Chain D Binding Site BS01

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 401 [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)	S104 F106 F151 F167 E169 Y171 H206 F231 P248 V275
Binding residue (residue number reindexed from 1)	S16 F18 F63 F79 E81 Y83 H118 F143 P160 V187
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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