› 3wyy

X-ray diffraction
3.05Å resolution

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide

Released:
DOI: 10.2210/pdb3wyy/pdb
PDB entry 3wyy coloured by chain, front view.
PDB entry 3wyy coloured by chain, side view.
PDB entry 3wyy coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Kusakabe K, Ide N, Daigo Y, Itoh T, Yamamoto T, Kojima E, Mitsuoka Y, Tadano G, Tagashira S, Higashino K, Okano Y, Sato Y, Inoue M, Iguchi M, Kanazawa T, Ishioka Y, Dohi K, Kido Y, Sakamoto S, Ando S, Maeda M, Higaki M, Yoshizawa H, Murai H, Nakamura Y
Bioorg Med Chem 23 2247-60 (2015)
PMID: 25801152

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: 321 amino acids
Theoretical weight: 36.86 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P33981 (Residues: 516-820; Coverage: 36%)
Gene names: MPS1, MPS1L1, TTK
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand O17 1 x O17
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: I222
Unit cell:
a: 70.587Å b: 106.403Å c: 114.318Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.229 0.223 0.281
Expression system: Escherichia coli

Quick links

Citations

6 citation in other articles

Utility of the dual-specificity protein kinase TTK as a therapeutic target for intrahepatic spread of liver cancer.
Miao et al. (2016)
5 more