Structure of PDB 7yh9 Chain F Binding Site BS04

Receptor Information

>7yh9 Chain F (length=219) Species: 287 (Pseudomonas aeruginosa)

SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESK

Ligand information

• Ligand ID: IT0
• InChI: InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24)
• InChIKey: HHRXBBYEGYCTGF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O)O
  CACTVS 3.385: OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
• Formula: C17 H13 N3 O4
• Name: 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
• PDB chain: 7yh9 Chain F Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7yh9 Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors.
• Resolution: 2.39 Å
• Binding residue (original residue number in PDB): H97 D99 H157 C176 K179 Y181 G182 G184 H215
• Binding residue (residue number reindexed from 1): H77 D79 H137 C156 K159 Y161 G162 G164 H195
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:7yh9, PDBe:7yh9, PDBj:7yh9
• PDBsum: 7yh9
• PubMed: 37209449
• UniProt: Q79MP6