Structure of PDB 5hio Chain A Binding Site BS03

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 ID61M
InChIInChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
InChIKeyPOAXUNDIOGWQOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccccc1C(=O)CC(O)=O
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)CC(=O)O)N
ACDLabs 12.01C(C(O)=O)C(c1ccccc1N)=O
FormulaC9 H9 N O3
Name3-(2-aminophenyl)-3-oxopropanoic acid;
2-aminobenzoylacetate
ChEMBL
DrugBank
ZINCZINC000059345360
PDB chain5hio Chain A Residue 403 [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)		H71 D73 H74 H159 D178 E182 L193 F195 H221 L277 H282
Binding residue
(residue number reindexed from 1)		H72 D74 H75 H160 D179 E183 L194 F196 H222 L278 H283
Annotation score5
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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