4bi2

X-ray diffraction
3.11Å resolution

Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor

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:
  • not assigned
Biological process:
  • not assigned
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(DE3)
UniProt:
  • Canonical: P33981 (Residues: 519-808; Coverage: 34%)
Gene names: MPS1, MPS1L1, TTK
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: I222
Unit cell:
a: 70.69Å b: 111.6Å c: 112.16Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.195 0.194 0.226
Expression system: Escherichia coli BL21(DE3)