Structure of PDB 3ix8 Chain C Binding Site BS01

Receptor Information

>3ix8 Chain C (length=166) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALVDGFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAF
IVGNYPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEF
FEEASAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTL
WMLKDYALQSGAGLAF

Ligand information

Ligand ID

TX3

InChI

InChI=1S/C22H16Br2ClNO3/c1-13-6-2-3-7-16(13)22(28)29-20-14(10-15(23)11-18(20)24)12-26-21(27)17-8-4-5-9-19(17)25/h2-11H,12H2,1H3,(H,26,27)

InChIKey

ZXLLGHNQLPHULK-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3Cl
CACTVS 3.352	Cc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3Cl
ACDLabs 11.02	Brc2cc(Br)cc(c2OC(=O)c1ccccc1C)CNC(=O)c3ccccc3Cl

Formula

C22 H16 Br2 Cl N O3

Name

2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate

PDB chain

3ix8 Chain C 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	3ix8 Molecular basis for the recognition of structurally distinct autoinducer mimics by the Pseudomonas aeruginosa LasR quorum-sensing signaling receptor.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	L36 G38 Y47 Y56 W60 Y64 D73 T75 W88 F101 L110 L125 G126 S129
Binding residue (residue number reindexed from 1)	L35 G37 Y46 Y55 W59 Y63 D72 T74 W87 F100 L109 L124 G125 S128
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3ix8, PDBe:3ix8, PDBj:3ix8
PDBsum	3ix8
PubMed	19778724
UniProt	P25084\|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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