Structure of PDB 7ovf Chain A Binding Site BS03

Receptor Information

>7ovf Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS

Ligand information

• Ligand ID: 1TH
• InChI: InChI=1S/C17H16FN3S2/c18-15-8-6-13(7-9-15)12-23-11-10-21-16(19-20-17(21)22)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,22)
• InChIKey: LRQVOMZVJBZOPI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C2=NNC(=S)N2CCSCc3ccc(cc3)F
• Formula: C17 H16 F N3 S2
• Name: 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
• ChEMBL: CHEMBL5078241
• PDB chain: 7ovf Chain A Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ovf 1,2,4-Triazole-3-thione compounds with a 4-ethyl alkyl/aryl sulfide substituent are broad-spectrum metallo-beta-lactamase inhibitors with re-sensitization activity.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D117 D118 H179 C198 R205 N210 H240
• Binding residue (residue number reindexed from 1): F31 Y36 W56 H85 D86 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:7ovf, PDBe:7ovf, PDBj:7ovf
• PDBsum: 7ovf
• PubMed: 34626878
• UniProt: Q9K2N0