› 3vqu

X-ray diffraction
2.4Å resolution

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide

Released:
DOI: 10.2210/pdb3vqu/pdb
PDB entry 3vqu coloured by chain, front view.
PDB entry 3vqu coloured by chain, side view.
PDB entry 3vqu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation.
Kusakabe K, Ide N, Daigo Y, Itoh T, Higashino K, Okano Y, Tadano G, Tachibana Y, Sato Y, Inoue M, Wada T, Iguchi M, Kanazawa T, Ishioka Y, Dohi K, Tagashira S, Kido Y, Sakamoto S, Yasuo K, Maeda M, Yamamoto T, Higaki M, Endoh T, Ueda K, Shiota T, Murai H, Nakamura Y
ACS Med Chem Lett 3 560-4 (2012)
PMID: 24900510

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

Assemblies composition:
monomeric (preferred)
homo dimer
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: 320 amino acids
Theoretical weight: 36.73 KDa
Source organism: Homo sapiens
Expression system: Cell-free Synthesis
UniProt:
  • Canonical: P33981 (Residues: 516-820; Coverage: 36%)
Gene names: MPS1, MPS1L1, TTK
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand IOD 8 x IOD
Ligand O22 1 x O22
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: I222
Unit cell:
a: 71.47Å b: 106.07Å c: 112.08Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.251 0.247 0.284
Expression system: Cell-free Synthesis

Quick links

Citations

3 review citations

Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions.
Ruiz-Castillo et al. (2016)
2 more

3 mentions without citation

Structure-based design of orally bioavailable 1H-pyrrolo[3,2-c]pyridine inhibitors of mitotic kinase monopolar spindle 1 (MPS1).
Naud et al. (2013)
2 more