› 6jvq

X-ray diffraction
2.2Å resolution

Crystal structure of human MTH1 in complex with compound MI1025

Released:
DOI: 10.2210/pdb6jvq/pdb
PDB entry 6jvq coloured by chain, front view.
PDB entry 6jvq coloured by chain, side view.
PDB entry 6jvq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity.
Peng C, Li YH, Yu CW, Cheng ZH, Liu JR, Hsu JL, Hsin LW, Huang CT, Juan HF, Chern JW, Cheng YS
Bioorg Chem 110 104813 (2021)
PMID: 33774493

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

Ligands and Environments

1 bound ligand:
Ligand CJF 2 x CJF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSRRC BEAMLINE BL13C1
Spacegroup: P212121
Unit cell:
a: 59.122Å b: 68.78Å c: 78.874Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.196 0.266
Expression system: Escherichia coli

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