Structure of PDB 3qp5 Chain D Binding Site BS01

Receptor Information
>3qp5 Chain D (length=238) Species: 536 (Chromobacterium violaceum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPLPAGLTASQQWTLLEWIHMAGHIETENELKAFLDQVLSQAPSERLLLA
LGRLNNQNQIQRLERVLNVSYPSDWLDQYMKENYAQHDPILRIHLGQGPV
MWEERFNRAKGAEEKRFIAEATQNGMGSGITFSAASERNNIGSILSIAGR
EPGRNAALVAMLNCLTPHLHQAAIRVANLPLSQREYDIFHWMSRGKTNWE
IATILDISERTVKFHVANVIRKLNANNRTHAIVLGMHL
Ligand information
Ligand IDHLC
InChIInChI=1S/C14H16ClNO4/c15-10-3-5-11(6-4-10)19-8-1-2-13(17)16-12-7-9-20-14(12)18/h3-6,12H,1-2,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyBKVYYPQMGSVOHB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl
CACTVS 3.370Clc1ccc(OCCCC(=O)N[C@H]2CCOC2=O)cc1
ACDLabs 12.01O=C2OCCC2NC(=O)CCCOc1ccc(Cl)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1OCCCC(=O)NC2CCOC2=O)Cl
CACTVS 3.370Clc1ccc(OCCCC(=O)N[CH]2CCOC2=O)cc1
FormulaC14 H16 Cl N O4
Name4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
ChEMBLCHEMBL1615001
DrugBank
ZINCZINC000064746265
PDB chain3qp5 Chain D Residue 266 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qp5 A strategy for antagonizing quorum sensing.
Resolution3.249 Å
Binding residue
(original residue number in PDB)		L57 Y80 Y88 M89 W111 S155
Binding residue
(residue number reindexed from 1)		L48 Y71 Y79 M80 W102 S146
Annotation score1
Binding affinityBindingDB: IC50=377nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009372 quorum sensing

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Molecular Function
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Biological Process
External links
PDB RCSB:3qp5, PDBe:3qp5, PDBj:3qp5
PDBsum3qp5
PubMed21504831
UniProtD3W065

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