› 4bi0

X-ray diffraction
2.84Å resolution

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

Released:
DOI: 10.2210/pdb4bi0/pdb
PDB entry 4bi0 coloured by chain, front view.
PDB entry 4bi0 coloured by chain, side view.
PDB entry 4bi0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Scaffold-focused virtual screening: prospective application to the discovery of TTK inhibitors.
Langdon SR, Westwood IM, van Montfort RL, Brown N, Blagg J
J Chem Inf Model 53 1100-12 (2013)
PMID: 23672464

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 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:
Ligand 7PE 2 x 7PE
Ligand Z0W 1 x Z0W
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: I222
Unit cell:
a: 71.23Å b: 111.97Å c: 113.78Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.224
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Biomaterial-based scaffolds--current status and future directions.
Garg et al. (2014)
2 more

1 mention without citation

Scaffold-focused virtual screening: prospective application to the discovery of TTK inhibitors.
Langdon et al. (2013)