Structure of PDB 3ix4 Chain A Binding Site BS01

Receptor Information
>3ix4 Chain A (length=163) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFIVGN
YPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFFEEA
SAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLWMLK
DYALQSGAGLAFE
Ligand information
Ligand IDTX1
InChIInChI=1S/C21H13Br2ClN2O5/c22-13-9-12(11-25-20(27)15-6-2-4-8-18(15)26(29)30)19(16(23)10-13)31-21(28)14-5-1-3-7-17(14)24/h1-10H,11H2,(H,25,27)
InChIKeyWKUUVOPOQKZMFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
ACDLabs 11.02Brc2cc(Br)cc(c2OC(=O)c1ccccc1Cl)CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br)Br)[N+](=O)[O-]
FormulaC21 H13 Br2 Cl N2 O5
Name2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
ChEMBLCHEMBL1236450
DrugBank
ZINCZINC000058649815
PDB chain3ix4 Chain A Residue 174 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ix4 Molecular basis for the recognition of structurally distinct autoinducer mimics by the Pseudomonas aeruginosa LasR quorum-sensing signaling receptor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L36 G38 Y47 Y56 W60 R61 Y64 D73 T75 W88 Y93 F101 L110 G126 S129
Binding residue
(residue number reindexed from 1)		L31 G33 Y42 Y51 W55 R56 Y59 D68 T70 W83 Y88 F96 L105 G121 S124
Annotation score1
Binding affinityBindingDB: EC50=28nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3ix4, PDBe:3ix4, PDBj:3ix4
PDBsum3ix4
PubMed19778724
UniProtP25084|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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