Structure of PDB 3jpu Chain D Binding Site BS01

Receptor Information

>3jpu Chain D (length=162) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DGFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFIVG
NYPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFFEE
ASAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLWML
KDYALQSGAGLA

Ligand information

Ligand ID

TY4

InChI

InChI=1S/C22H15BrCl3NO3/c1-12-8-14(23)9-13(11-27-21(28)16-4-2-3-5-18(16)25)20(12)30-22(29)17-7-6-15(24)10-19(17)26/h2-10H,11H2,1H3,(H,27,28)

InChIKey

ZKSVHHXAFVAAHC-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 11.02	Brc2cc(c(OC(=O)c1ccc(Cl)cc1Cl)c(c2)CNC(=O)c3ccccc3Cl)C
CACTVS 3.352	Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.0	Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3Cl)Br

Formula

C22 H15 Br Cl3 N O3

Name

4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate

PDB chain

3jpu Chain D Residue 174 [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	3jpu Molecular basis for the recognition of structurally distinct autoinducer mimics by the Pseudomonas aeruginosa LasR quorum-sensing signaling receptor.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	L36 G38 Y56 W60 Y64 D73 T75 V76 C79 W88 F101 L110 L125 S129
Binding residue (residue number reindexed from 1)	L32 G34 Y52 W56 Y60 D69 T71 V72 C75 W84 F97 L106 L121 S125
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3jpu, PDBe:3jpu, PDBj:3jpu
PDBsum	3jpu
PubMed	19778724
UniProt	P25084\|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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