› 8hxw

X-ray diffraction
2.39Å resolution

Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-heptylthiazole-4-carboxylic acid

Released:
DOI: 10.2210/pdb8hxw/pdb
PDB entry 8hxw coloured by chain, front view.
PDB entry 8hxw coloured by chain, side view.
PDB entry 8hxw coloured by chain, top view.
Source organism: Pseudomonas aeruginosa
Primary publication:
Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-β-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
Yan YH, Zhang TT, Li R, Wang SY, Wei LL, Wang XY, Zhu KR, Li SR, Liang GQ, Yang ZB, Yang LL, Qin S, Li GB
J Med Chem 66 13746-13767 (2023)
PMID: 37791640

Function and Biology Details

Reaction catalysed: 
A beta-lactam + H(2)O = a substituted beta-amino acid
Biochemical function:
Biological process:
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-191748 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Metallo-beta-lactamase type 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 231 amino acids
Theoretical weight: 24.68 KDa
Source organism: Pseudomonas aeruginosa
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9K2N0 (Residues: 32-262; Coverage: 94%)
Gene names: PAERUG_P19_London_7_VIM_2_05_10_01672, bla vim-2, blaVIM-2, blm
Sequence domains: Metallo-beta-lactamase superfamily

Ligands and Environments

3 bound ligands:
Ligand ZN 4 x ZN
Ligand 5ZR 2 x 5ZR
Ligand FMT 2 x FMT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P212121
Unit cell:
a: 45.71Å b: 90.221Å c: 125.904Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.163 0.25
Expression system: Escherichia coli BL21(DE3)

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