Structure of PDB 8hyb Chain D Binding Site BS03

Receptor Information

>8hyb Chain D (length=219) Species: 287 (Pseudomonas aeruginosa)

SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESK

Ligand information

• Ligand ID: 5ZX
• InChI: InChI=1S/C12H12N2O2S/c13-12-14-10(11(15)16)9(17-12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,14)(H,15,16)
• InChIKey: JARXXMAFINZHLY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CCc2c(nc(s2)N)C(=O)O
  CACTVS 3.385: Nc1sc(CCc2ccccc2)c(n1)C(O)=O
• Formula: C12 H12 N2 O2 S
• Name: 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
• PDB chain: 8hyb Chain D Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hyb 2-Aminothiazole-4-carboxylic acids as cross-class metallo-beta-lactamase inhibitors by mimicking beta-lactam hydrolysate binding
• Resolution: 2.193 Å
• Binding residue (original residue number in PDB): W28 D81 H139 C158 K161 G166 N167 H197
• Binding residue (residue number reindexed from 1): W26 D79 H137 C156 K159 G164 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:8hyb, PDBe:8hyb, PDBj:8hyb
• PDBsum: 8hyb
• UniProt: Q79MP6