Structure of PDB 8b4a Chain A Binding Site BS02

Receptor Information
>8b4a Chain A (length=304) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAEL
VWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTC
QAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGP
RHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDD
MEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRR
LLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQA
LPLD
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 chain8b4a Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b4a Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		H69 H71 H159 D178
Binding residue
(residue number reindexed from 1)		H72 H74 H162 D181
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8b4a, PDBe:8b4a, PDBj:8b4a
PDBsum8b4a
PubMed36456567
UniProtP20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE)

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