› 7up5

X-ray diffraction
2.8Å resolution

Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal)

Released:
DOI: 10.2210/pdb7up5/pdb
PDB entry 7up5 coloured by chain, front view.
PDB entry 7up5 coloured by chain, side view.
PDB entry 7up5 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
OpenAccess logo 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-522130 (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: 414-738; Coverage: 38%)
  • Best match: O75582-2 (Residues: 414-548)
Gene names: MSK1, RPS6KA5
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand O1R 2 x O1R
Ligand IOD 3 x IOD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 51.48Å b: 90.78Å c: 135.97Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.208 0.201 0.268
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)
3 other articles

1 mention without citation

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