› 4c9x

X-ray diffraction
1.2Å resolution

Crystal structure of NUDT1 (MTH1) with S-crizotinib

Released:
DOI: 10.2210/pdb4c9x/pdb
PDB entry 4c9x coloured by chain, front view.
PDB entry 4c9x coloured by chain, side view.
PDB entry 4c9x coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Stereospecific targeting of MTH1 by (S)-crizotinib as an anticancer strategy.
Huber KV, Salah E, Radic B, Gridling M, Elkins JM, Stukalov A, Jemth AS, Göktürk C, Sanjiv K, Strömberg K, Pham T, Berglund UW, Colinge J, Bennett KL, Loizou JI, Helleday T, Knapp S, Superti-Furga G
Nature 508 222-7 (2014)
PMID: 24695225

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153203 (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

3 bound ligands:
Ligand VHS 1 x VHS
Ligand CL 1 x CL
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Unit cell:
a: 36.2Å b: 60.02Å c: 67Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.148 0.146 0.182
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

56 review citations

Replication stress and cancer.
Gaillard et al. (2015)
55 more

4 mentions without citation

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations.
Niu et al. (2015)
3 more