Structure of PDB 5hio Chain A Binding Site BS01

Receptor Information
>5hio Chain A (length=301) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVW
ADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQA
WKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRH
RLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDME
AYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLL
WRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALP
L
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 chain5hio Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hio Dissecting the Multiple Roles of PqsE in Pseudomonas aeruginosa Virulence by Discovery of Small Tool Compounds.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H69 H71 H74 H159 D178
Binding residue
(residue number reindexed from 1)		H70 H72 H75 H160 D179
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:5hio, PDBe:5hio, PDBj:5hio
PDBsum5hio
PubMed27082157
UniProtP20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE)

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