› 3whw

X-ray diffraction
2.7Å resolution

MTH1 in complex with Ruthenium-based inhibitor

Released:
DOI: 10.2210/pdb3whw/pdb
PDB entry 3whw coloured by chain, front view.
PDB entry 3whw coloured by chain, side view.
PDB entry 3whw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
An organometallic inhibitor for the human repair enzyme 7,8-dihydro-8-oxoguanosine triphosphatase.
Streib M, Kräling K, Richter K, Xie X, Steuber H, Meggers E
Angew Chem Int Ed Engl 53 305-9 (2014)
PMID: 24258965

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 156 amino acids
Theoretical weight: 17.97 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P36639 (Residues: 1-156; Coverage: 100%)
Gene names: MTH1, NUDT1
Sequence domains: NUDIX domain
Structure domains: Nucleoside Triphosphate Pyrophosphohydrolase

Ligands and Environments

2 bound ligands:
Ligand SO4 7 x SO4
Ligand RUX 2 x RUX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P212121
Unit cell:
a: 59.76Å b: 67.65Å c: 79.54Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.223 0.215 0.266
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Metal complexes as structural templates for targeting proteins.
Dörr et al. (2014)
2 more

2 mentions without citation

An organometallic inhibitor for the human repair enzyme 7,8-dihydro-8-oxoguanosine triphosphatase.
Streib et al. (2014)
1 more