Structure of PDB 8hx5 Chain A Binding Site BS03

Receptor Information

>8hx5 Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: 4YJ
• InChI: InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(11(15)16)14-12(13)18-9/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
• InChIKey: MZAIVCKQPLCXJF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O
  CACTVS 3.385: COc1ccc(Cc2sc(N)nc2C(O)=O)cc1
• Formula: C12 H12 N2 O3 S
• Name: 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
• PDB chain: 8hx5 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hx5 Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): Y67 W87 D118 C198 R205 H240
• Binding residue (residue number reindexed from 1): Y36 W56 D87 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:8hx5, PDBe:8hx5, PDBj:8hx5
• PDBsum: 8hx5
• PubMed: 37791640
• UniProt: Q9K2N0