Structure of PDB 7yha Chain B Binding Site BS04

Receptor Information

>7yha Chain B (length=219) Species: 287 (Pseudomonas aeruginosa)

SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESK

Ligand information

• Ligand ID: ITK
• InChI: InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)
• InChIKey: ANRCQAAGSXXUMA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)(O)O
• Formula: C16 H16 N3 O3 P
• Name: [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
• PDB chain: 7yha Chain B Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7yha Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors.
• Resolution: 2.135 Å
• Binding residue (original residue number in PDB): V43 W46 V49 D99 N185 H215
• Binding residue (residue number reindexed from 1): V23 W26 V29 D79 N165 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:7yha, PDBe:7yha, PDBj:7yha
• PDBsum: 7yha
• PubMed: 37209449
• UniProt: Q79MP6