Structure of PDB 6kzn Chain B Binding Site BS03

Receptor Information

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

GEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDEL
LLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAG
VATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHS
TDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHY
PEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: E1C
• InChI: InChI=1S/C10H16N2O4S/c1-4-6-8(10(13)14)9(17(11,15)16)7(5-2)12(6)3/h4-5H2,1-3H3,(H,13,14)(H2,11,15,16)
• InChIKey: XSESKJZGUOEQOI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O
  OpenEye OEToolkits 2.0.7: CCc1c(c(c(n1C)CC)S(=O)(=O)N)C(=O)O
• Formula: C10 H16 N2 O4 S
• Name: 2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
• PDB chain: 6kzn Chain B Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6kzn Sulfamoyl Heteroarylcarboxylic Acids as Promising Metallo-beta-Lactamase Inhibitors for Controlling Bacterial Carbapenem Resistance.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Y67 W87 H116 D118 H179 C198 G209 N210 H240
• Binding residue (residue number reindexed from 1): Y37 W57 H86 D88 H149 C168 G179 N180 H210
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 H116 D118 H179 C198 Y201 N210 H240
• Catalytic site (residue number reindexed from 1): H84 H86 D88 H149 C168 Y171 N180 H210
• 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:6kzn, PDBe:6kzn, PDBj:6kzn
• PDBsum: 6kzn
• PubMed: 32184250
• UniProt: Q9K2N0