Structure of PDB 6tgi Chain B Binding Site BS03

Receptor Information

>6tgi Chain B (length=232) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS

Ligand information

• Ligand ID: N8Z
• InChI: InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16)
• InChIKey: JETJARLUFXKWGL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCn1c(S)nnc1c2nn(C)c(C)c2Cl
  OpenEye OEToolkits 2.0.7: CCn1c(nnc1S)c2c(c(n(n2)C)C)Cl
• Formula: C9 H12 Cl N5 S
• Name: 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
• ChEMBL: CHEMBL1560494
• ZINC: ZINC000006519993
• PDB chain: 6tgi Chain B Residue 508

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tgi Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W87 H116 D118 H179 C198 H240
• Binding residue (residue number reindexed from 1): W56 H85 D87 H148 C167 H209
• Annotation score: 1
• Binding affinity: MOAD: Ki=41uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 H116 D118 H179 C198 Y201 N210 H240
• Catalytic site (residue number reindexed from 1): H83 H85 D87 H148 C167 Y170 N179 H209
• 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:6tgi, PDBe:6tgi, PDBj:6tgi
• PDBsum: 6tgi
• PubMed: 32728062
• UniProt: Q9K2N0