› 5anv

X-ray diffraction
1.16Å resolution

MTH1 in complex with compound 15

Released:
DOI: 10.2210/pdb5anv/pdb
PDB entry 5anv coloured by chain, front view.
PDB entry 5anv coloured by chain, side view.
PDB entry 5anv 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: 158 amino acids
Theoretical weight: 18.1 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 RGJ 1 x RGJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P21212
Unit cell:
a: 60.39Å b: 66.09Å c: 36.16Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.204 0.211
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

Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Farand et al. (2020)