› 6aa5

X-ray diffraction
1.9Å resolution

Crystal structure of MTH1 in complex with 3-isomangostin

Released:
DOI: 10.2210/pdb6aa5/pdb
Model geometry
Fit model/data
PDB entry 6aa5 coloured by chain, front view.
PDB entry 6aa5 coloured by chain, side view.
PDB entry 6aa5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a new class of MTH1 inhibitor by X-ray crystallographic screening.
Yokoyama T, Kitakami R, Mizuguchi M
Eur J Med Chem 167 153-160 (2019)
PMID: 30771603

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

Assemblies composition:
monomeric (preferred)
homo dimer
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: 163 amino acids
Theoretical weight: 18.99 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P36639 (Residues: 3-156; Coverage: 99%)
Gene names: MTH1, NUDT1
Sequence domains: NUDIX domain

Ligands and Environments

3 bound ligands:
Ligand MKU 1 x MKU
Ligand ZN 3 x ZN
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: PHOTON FACTORY BEAMLINE AR-NW12A
Spacegroup: I422
Unit cell:
a: 67.086Å b: 67.086Å c: 141.016Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.191 0.238
Expression system: Escherichia coli

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Citations

2 review citations

Targeting human MutT homolog 1 (MTH1) for cancer eradication: current progress and perspectives.
Yin et al. (2020)
1 more