Structure of PDB 5hip Chain A Binding Site BS03

Receptor Information

>5hip Chain A (length=298) Species: 208964 (Pseudomonas aeruginosa PAO1)

HMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVW
ADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQA
WKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRH
RLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDME
AYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLL
WRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQA

Ligand information

• Ligand ID: 61O
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
• InChIKey: DRGNPLUCFXKUAL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1ccccc1c2cccnc2
  ACDLabs 12.01: c1(cnccc1)c2ccccc2C(O)=O
  OpenEye OEToolkits 2.0.4: c1ccc(c(c1)c2cccnc2)C(=O)O
• Formula: C12 H9 N O2
• Name: 2-(pyridin-3-yl)benzoic acid
• ZINC: ZINC000002581036
• PDB chain: 5hip Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hip Dissecting the Multiple Roles of PqsE in Pseudomonas aeruginosa Virulence by Discovery of Small Tool Compounds.
• Resolution: 1.992 Å
• Binding residue (original residue number in PDB): H71 D73 H159 D178 L193 F195 H221 L277 S285
• Binding residue (residue number reindexed from 1): H72 D74 H160 D179 L194 F196 H222 L278 S286
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.9uM
  PDBbind-CN: -logKd/Ki=6.05,Kd=0.9uM

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

External links

• PDB: RCSB:5hip, PDBe:5hip, PDBj:5hip
• PDBsum: 5hip
• PubMed: 27082157
• UniProt: P20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE)