› 4qmu

X-ray diffraction
1.55Å resolution

MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE

Released:
DOI: 10.2210/pdb4qmu/pdb
PDB entry 4qmu coloured by chain, front view.
PDB entry 4qmu coloured by chain, side view.
PDB entry 4qmu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Olesen SH, Zhu JY, Martin MP, Schönbrunn E
ChemMedChem 11 1137-44 (2016)
PMID: 27135311

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-195356 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase 24 36 kDa subunit Chain: A
Molecule details ›
Chain: A
Length: 310 amino acids
Theoretical weight: 35.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9Y6E0 (Residues: 10-315; Coverage: 68%)
Gene names: MST3, STK24, STK3
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand SKE 1 x SKE
Ligand MG 1 x MG
Ligand DMS 1 x DMS
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P21
Unit cell:
a: 47.688Å b: 54.811Å c: 60.518Å
α: 90° β: 111.78° γ: 90°
R-values:
R R work R free
0.178 0.178 0.206
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Emerging Pharmacologic Targets in Cerebral Cavernous Malformation and Potential Strategies to Alter the Natural History of a Difficult Disease: A Review.
Chohan et al. (2019)
1 more

4 mentions without citation

Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
Puleo et al. (2017)
3 more