› 5ans

X-ray diffraction
1.6Å resolution

Potent and selective inhibitors of MTH1 probe its role in cancer cell survival

Released:
DOI: 10.2210/pdb5ans/pdb
PDB entry 5ans coloured by chain, front view.
PDB entry 5ans coloured by chain, side view.
PDB entry 5ans coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent and Selective Inhibitors of MTH1 Probe Its Role in Cancer Cell Survival.
Kettle JG, Alwan H, Bista M, Breed J, Davies NL, Eckersley K, Fillery S, Foote KM, Goodwin L, Jones DR, Käck H, Lau A, Nissink JW, Read J, Scott JS, Taylor B, Walker G, Wissler L, Wylot M
J Med Chem 59 2346-61 (2016)
PMID: 26878898

Function and Biology Details

Reaction catalysed: 
2-hydroxy-dATP + H(2)O = 2-hydroxy-dAMP + diphosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153202 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Oxidized purine nucleoside triphosphate hydrolase Chain: A
Molecule details ›
Chain: A
Length: 175 amino acids
Theoretical weight: 20.01 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P36639 (Residues: 1-156; Coverage: 100%)
Gene names: MTH1, NUDT1
Sequence domains: NUDIX domain
Structure domains: Nucleoside Triphosphate Pyrophosphohydrolase

Ligands and Environments

1 bound ligand:
Ligand RX8 1 x RX8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P41212
Unit cell:
a: 45.327Å b: 45.327Å c: 151.73Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.205 0.242
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

14 review citations

DNA Replication-A Matter of Fidelity.
Ganai et al. (2016)
13 more

1 mention without citation

The conserved disulfide bond of human tear lipocalin modulates conformation and lipid binding in a ligand selective manner.
Gasymov et al. (2011)