› 4qo8

X-ray diffraction
2Å resolution

Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104

Released:
DOI: 10.2210/pdb4qo8/pdb
PDB entry 4qo8 coloured by chain, front view.
PDB entry 4qo8 coloured by chain, side view.
PDB entry 4qo8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Dragovich PS, Fauber BP, Boggs J, Chen J, Corson LB, Ding CZ, Eigenbrot C, Ge H, Giannetti AM, Hunsaker T, Labadie S, Li C, Liu Y, Liu Y, Ma S, Malek S, Peterson D, Pitts KE, Purkey HE, Robarge K, Salphati L, Sideris S, Ultsch M, VanderPorten E, Wang J, Wei B, Xu Q, Yen I, Yue Q, Zhang H, Zhang X, Zhou A
Bioorg Med Chem Lett 24 3764-71 (2014)
PMID: 25037916

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-523422 (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: 331 amino acids
Theoretical weight: 36.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00338 (Residues: 2-332; Coverage: 100%)
Gene names: LDHA, PIG19
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand NAI 4 x NAI
4 bound ligands:
Ligand EPE 3 x EPE
Ligand SO4 4 x SO4
Ligand 36U 3 x 36U
Ligand LAC 1 x LAC
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: C2
Unit cell:
a: 168.352Å b: 81.257Å c: 120.76Å
α: 90° β: 117.61° γ: 90°
R-values:
R R work R free
0.16 0.156 0.204
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Lactate dehydrogenase 5: an old friend and a new hope in the war on cancer.
Augoff et al. (2015)
2 more

6 mentions without citation

Three-Dimensional Analysis of the Interactions between hLDH5 and Its Inhibitors.
Poli et al. (2017)
5 more