Structure of PDB 4ng2 Chain D Binding Site BS01

Receptor Information
>4ng2 Chain D (length=166) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALVDGFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAF
IVGNYPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEF
FEEASAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTL
WMLKDYALQSGAGLAF
Ligand information
Ligand IDOHN
InChIInChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyPHSRRHGYXQCRPU-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
OpenEye OEToolkits 1.5.0CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
ACDLabs 10.04O=C1OCCC1NC(=O)CC(=O)CCCCCCCCC
CACTVS 3.341CCCCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O
FormulaC16 H27 N O4
NameN-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE
ChEMBLCHEMBL8483
DrugBankDB08324
ZINCZINC000008436851
PDB chain4ng2 Chain D Residue 201 [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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PDB4ng2 QsIA disrupts LasR dimerization in antiactivation of bacterial quorum sensing
Resolution2.413 Å
Binding residue
(original residue number in PDB)		L36 I52 Y56 W60 Y64 D73 T75 W88 G126 S129
Binding residue
(residue number reindexed from 1)		L35 I51 Y55 W59 Y63 D72 T74 W87 G125 S128
Annotation score1
Binding affinityBindingDB: EC50=139nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ng2, PDBe:4ng2, PDBj:4ng2
PDBsum4ng2
PubMed24319092
UniProtP25084|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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