Structure of PDB 3dh8 Chain A Binding Site BS02

Receptor Information
>3dh8 Chain A (length=299) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELV
WADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQ
AWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPR
HRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGAFDEAEGVWRPLVFDDM
EAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRL
LWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQA
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain3dh8 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dh8 Structure elucidation and preliminary assessment of hydrolase activity of PqsE, the Pseudomonas quinolone signal (PQS) response protein.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D73 H74 D178 H221
Binding residue
(residue number reindexed from 1)		D75 H76 D180 H223
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.2.32: 2-aminobenzoylacetyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dh8, PDBe:3dh8, PDBj:3dh8
PDBsum3dh8
PubMed19788310
UniProtP20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE)

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