› 7up7

X-ray diffraction
2.8Å resolution

Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak)

Released:
DOI: 10.2210/pdb7up7/pdb
PDB entry 7up7 coloured by chain, front view.
PDB entry 7up7 coloured by chain, side view.
PDB entry 7up7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Hall A, Abendroth J, Bolejack MJ, Ceska T, Dell'Aiera S, Ellis V, Fox D, François C, Muruthi MM, Prével C, Poullennec K, Romanov S, Valade A, Vanbellinghen A, Yano J, Geraerts M
ACS Med Chem Lett 13 1099-1108 (2022)
PMID: 35859861

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-131072 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Ribosomal protein S6 kinase alpha-5 Chains: A, B
Molecule details ›
Chains: A, B
Length: 306 amino acids
Theoretical weight: 34.67 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O75582 (Residues: 414-573, 597-738; Coverage: 38%)
Gene names: MSK1, RPS6KA5
Sequence domains: Protein kinase domain

Ligands and Environments

1 bound ligand:
Ligand 1LE 2 x 1LE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 50.93Å b: 90.52Å c: 135.58Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.181 0.244
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Covalent Warheads Targeting Cysteine Residue: The Promising Approach in Drug Development.
Huang et al. (2022)
1 other article

1 mention without citation

Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Hall et al. (2022)