› 4d9u

X-ray diffraction
2.4Å resolution

Rsk2 C-terminal Kinase Domain, (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate

Released:
DOI: 10.2210/pdb4d9u/pdb
PDB entry 4d9u coloured by chain, front view.
PDB entry 4d9u coloured by chain, side view.
PDB entry 4d9u coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles.
Serafimova IM, Pufall MA, Krishnan S, Duda K, Cohen MS, Maglathlin RL, McFarland JM, Miller RM, Frödin M, Taunton J
Nat Chem Biol 8 471-6 (2012)
PMID: 22466421

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

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-156422 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Ribosomal protein S6 kinase alpha-3 Chain: A
Molecule details ›
Chain: A
Length: 342 amino acids
Theoretical weight: 38.48 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P51812 (Residues: 399-740; Coverage: 46%)
Gene names: ISPK1, MAPKAPK1B, RPS6KA3, RSK2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 0JH 1 x 0JH
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P41212
Unit cell:
a: 46.7Å b: 46.7Å c: 293Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.204 0.276
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

58 review citations

Kinase inhibitors: the road ahead.
Ferguson et al. (2018)
57 more

11 mentions without citation

Covalent Inhibition in Drug Discovery.
Ghosh et al. (2019)
10 more