› 4aj4

X-ray diffraction
1.9Å resolution

rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid

Released:
DOI: 10.2210/pdb4aj4/pdb
PDB entry 4aj4 coloured by chain, front view.
PDB entry 4aj4 coloured by chain, side view.
PDB entry 4aj4 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Design and synthesis of novel lactate dehydrogenase A inhibitors by fragment-based lead generation.
Ward RA, Brassington C, Breeze AL, Caputo A, Critchlow S, Davies G, Goodwin L, Hassall G, Greenwood R, Holdgate GA, Mrosek M, Norman RA, Pearson S, Tart J, Tucker JA, Vogtherr M, Whittaker D, Wingfield J, Winter J, Hudson K
J Med Chem 55 3285-306 (2012)
PMID: 22417091

Function and Biology Details

Reaction catalysed: 
(S)-lactate + NAD(+) = pyruvate + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138140 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
L-lactate dehydrogenase A chain Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 332 amino acids
Theoretical weight: 36.49 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P04642 (Residues: 1-332; Coverage: 100%)
Gene names: Ldh-1, Ldh1, Ldha
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand MLI 8 x MLI
Ligand VAB 4 x VAB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E
Spacegroup: P21
Unit cell:
a: 62.205Å b: 82.066Å c: 128.799Å
α: 90° β: 96.17° γ: 90°
R-values:
R R work R free
0.198 0.195 0.246
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

19 review citations

Twenty years on: the impact of fragments on drug discovery.
Erlanson et al. (2016)
18 more

1 mention without citation

Membrane-traversing mechanism of thyroid hormone transport by monocarboxylate transporter 8.
Protze et al. (2017)