Structure of PDB 3ix3 Chain B Binding Site BS01

Receptor Information
>3ix3 Chain B (length=163) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFIVGNY
PAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFFEEAS
AAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLWMLKD
YALQSGAGLAFEH
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 chain3ix3 Chain B Residue 200 [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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PDB3ix3 LasR-OC12 HSL complex
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y47 A50 Y56 Y64 D73 T75 W88 Y93 A105 G126 S129
Binding residue
(residue number reindexed from 1)		Y41 A44 Y50 Y58 D67 T69 W82 Y87 A99 G120 S123
Annotation score1
Binding affinityBindingDB: EC50=139nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3ix3, PDBe:3ix3, PDBj:3ix3
PDBsum3ix3
PubMed
UniProtP25084|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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