5ei8

X-ray diffraction
2.17Å resolution

Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

Released:

Function and Biology Details

Reaction catalysed:
ATP + L-seryl/L-threonyl/L-tyrosyl-[protein] = ADP + O-phospho-L-seryl/O-phospho-L-threonyl/O-phospho-L-tyrosyl-[protein]
Biochemical function:
Biological process:
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dual specificity protein kinase TTK Chain: A
Molecule details ›
Chain: A
Length: 313 amino acids
Theoretical weight: 36.12 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P33981 (Residues: 519-753; Coverage: 27%)
Gene names: MPS1, MPS1L1, TTK
Structure domains:

Ligands and Environments

2 bound ligands:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-X
Spacegroup: I222
Unit cell:
a: 70.003Å b: 101.983Å c: 110.868Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.214 0.244
Expression system: Escherichia coli BL21