Structure of PDB 3srb Chain A Binding Site BS01

Receptor Information

>3srb Chain A (length=163) Species: 208964 (Pseudomonas aeruginosa PAO1)

TGLAADIRWTAYGVPHIRAKDERGLGYGIGYAYARDNACLLAEEIVTARG
ERARYFGSEGKSSAELDNLPSDIFYAWLNQPEALQAFWQAQTPAVRQLLE
GYAAGFNRFLREADGKTTSCLGQPWLRAIATDDLLRLTRRLLVEGGVGQF
ADALVAAAPPGAE

Ligand information

• Ligand ID: 28S
• InChI: InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
• InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Brc2cc1c(ncnc1NC\C=C)cc2
  OpenEye OEToolkits 1.7.6: C=CCNc1c2cc(ccc2ncn1)Br
  CACTVS 3.370: Brc1ccc2ncnc(NCC=C)c2c1
• Formula: C11 H10 Br N3
• Name: 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine;
  SMER28
• ChEMBL: CHEMBL494325
• ZINC: ZINC000001766166
• PDB chain: 3srb Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3srb Structural Characterization and High-Throughput Screening of Inhibitors of PvdQ, an NTN Hydrolase Involved in Pyoverdine Synthesis.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): L169 L170
• Binding residue (residue number reindexed from 1): L141 L142
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.19,IC50=65uM

Enzymatic activity

• Enzyme Commision number: 3.5.1.97: acyl-homoserine-lactone acylase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides

Biological Process

• GO:0017000 antibiotic biosynthetic process

External links

• PDB: RCSB:3srb, PDBe:3srb, PDBj:3srb
• PDBsum: 3srb
• PubMed: 21892836
• UniProt: Q9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)