Structure of PDB 3dh8 Chain A Binding Site BS01

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 998 [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)		H69 H71 H74 H159 D178
Binding residue
(residue number reindexed from 1)		H71 H73 H76 H161 D180
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
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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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