Structure of PDB 8hyd Chain A Binding Site BS03

Receptor Information

>8hyd Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: 60J
• InChI: InChI=1S/C10H10N2O2S2/c11-10-12-8(9(13)14)7(16-10)4-3-6-2-1-5-15-6/h1-2,5H,3-4H2,(H2,11,12)(H,13,14)
• InChIKey: SUXXXFYCNZRVEM-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1sc(CCc2sccc2)c(n1)C(O)=O
  OpenEye OEToolkits 2.0.7: c1cc(sc1)CCc2c(nc(s2)N)C(=O)O
• Formula: C10 H10 N2 O2 S2
• Name: 2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
• PDB chain: 8hyd Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hyd Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
• Resolution: 1.71 Å
• Binding residue (original residue number in PDB): Y67 W87 D118 H179 C198 R205 H240
• Binding residue (residue number reindexed from 1): Y36 W56 D87 H148 C167 R174 H209
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:8hyd, PDBe:8hyd, PDBj:8hyd
• PDBsum: 8hyd
• PubMed: 37791640
• UniProt: Q9K2N0