Structure of PDB 2br6 Chain A Binding Site BS03

Receptor Information
>2br6 Chain A (length=240) Species: 1428 (Bacillus thuringiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDMTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPIL
VDTGMPESAVNNILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHA
GGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPG
VQLLYTPGHSPGHQSLFIKTEQSGSVLLTIDASYTKENFEDEVPFAGFDP
ELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI
Ligand information
Ligand IDHSL
InChIInChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
InChIKeyQJPWUUJVYOJNMH-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1COC(=O)C1N
OpenEye OEToolkits 1.5.0C1COC(=O)[C@H]1N
ACDLabs 10.04O=C1OCCC1N
CACTVS 3.341N[C@H]1CCOC1=O
CACTVS 3.341N[CH]1CCOC1=O
FormulaC4 H7 N O2
NameHOMOSERINE LACTONE
ChEMBLCHEMBL1233424
DrugBank
ZINCZINC000034689286
PDB chain2br6 Chain A Residue 1255 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2br6 The Molecular Structure and Catalytic Mechanism of a Quorum-Quenching N-Acyl-L-Homoserine Lactone Hydrolase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H106 D108 H169 D191 Y194 H235
Binding residue
(residue number reindexed from 1)		H96 D98 H159 D181 Y184 H225
Annotation score1
Binding affinityMOAD: Ki=1.1mM
PDBbind-CN: -logKd/Ki=2.96,Ki=1.10mM
Enzymatic activity
Enzyme Commision number 3.1.1.81: quorum-quenching N-acyl-homoserine lactonase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0102007 acyl-L-homoserine-lactone lactonohydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:2br6, PDBe:2br6, PDBj:2br6
PDBsum2br6
PubMed16314577
UniProtP0CJ63|AHLLA_BACTK N-acyl homoserine lactonase AiiA (Gene Name=aiiA)

[Back to BioLiP]