Structure of PDB 3szt Chain A Binding Site BS01

Receptor Information
>3szt Chain A (length=233) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REGYLEILSRITTEEEFFSLVLEICGNYGFEFFSFGARAPFPLTAPKYHF
LSNYPGEWKSRYISEDYTSIDPIVRHGLLEYTPLIWNGEDFQENRFFWEE
ALHHGIRHGWSIPVRGKYGLISMLSLVRSSESIAATEILEKESFLLWITS
MLQATFGDLLAPRIVPESNVRLTARETEMLKWTAVGKTYGEIGLILSIDQ
RTVKFHIVNAMRKLNSSNKAEATMKAYAIGLLN
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 chain3szt Chain A Residue 238 [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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PDB3szt Crystal structure of QscR, a Pseudomonas aeruginosa quorum sensing signal receptor.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S38 G40 Y58 W62 Y66 D75 L82 W90 F101 W102 I125 M127
Binding residue
(residue number reindexed from 1)		S34 G36 Y54 W58 Y62 D71 L78 W86 F97 W98 I121 M123
Annotation score1
Binding affinityBindingDB: EC50=15nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:3szt, PDBe:3szt, PDBj:3szt
PDBsum3szt
PubMed21911405
UniProtQ9RMS5

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