› 5ehl

X-ray diffraction
2.66Å resolution

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

Released:
DOI: 10.2210/pdb5ehl/pdb
PDB entry 5ehl coloured by chain, front view.
PDB entry 5ehl coloured by chain, side view.
PDB entry 5ehl coloured by chain, top view.
Source organism: Homo sapiens
Entry authors: Innocenti P, Woodward HL, Solanki S, Naud N, Westwood IM, Cronin N, Hayes A, Roberts J, Henley AT, Baker R, Faisal A, Mak G, Box G, Valenti M, De Haven Brandon A, O'Fee L, Saville J, Schmitt J, Burke R, van Montfort RLM, Raymaud FI, Eccles SA, Linardopoulos S, Blagg J, Hoelder S

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
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152667 (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
UniProt:
  • Canonical: P33981 (Residues: 519-808; Coverage: 34%)
Gene names: MPS1, MPS1L1, TTK
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 0SQ 1 x 0SQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: I222
Unit cell:
a: 71.13Å b: 105.18Å c: 112.76Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.189 0.219
Expression system: Escherichia coli

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