Structure of PDB 8hxo Chain A Binding Site BS03

Receptor Information

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

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: 5IY
• InChI: InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
• InChIKey: BDBZLWWAHLRGEV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)Cc1c(nc(s1)N)C(=O)O
  CACTVS 3.385: CC(C)Cc1sc(N)nc1C(O)=O
• Formula: C8 H12 N2 O2 S
• Name: 2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• ZINC: ZINC000079124148
• PDB chain: 8hxo Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hxo Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
• Resolution: 1.902 Å
• Binding residue (original residue number in PDB): Y67 W87 D118 H179 C198 R205 N210 H240
• Binding residue (residue number reindexed from 1): Y36 W56 D87 H148 C167 R174 N179 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:8hxo, PDBe:8hxo, PDBj:8hxo
• PDBsum: 8hxo
• PubMed: 37791640
• UniProt: Q9K2N0