› 4ual

X-ray diffraction
1.71Å resolution

MRCK beta in complex with BDP00005290

Released:
DOI: 10.2210/pdb4ual/pdb
PDB entry 4ual coloured by chain, front view.
PDB entry 4ual coloured by chain, side view.
PDB entry 4ual coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
Unbekandt M, Croft DR, Crighton D, Mezna M, McArthur D, McConnell P, Schüttelkopf AW, Belshaw S, Pannifer A, Sime M, Bower J, Drysdale M, Olson MF
Cell Commun Signal 12 54 (2014)
PMID: 25288205

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-195286 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase MRCK beta Chain: A
Molecule details ›
Chain: A
Length: 419 amino acids
Theoretical weight: 48.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y5S2 (Residues: 2-417; Coverage: 24%)
Gene names: CDC42BPB, KIAA1124
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 3FV 1 x 3FV
Ligand CL 2 x CL
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: C2
Unit cell:
a: 115.03Å b: 44.03Å c: 91.12Å
α: 90° β: 107.27° γ: 90°
R-values:
R R work R free
0.206 0.205 0.236
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Migrastatics-Anti-metastatic and Anti-invasion Drugs: Promises and Challenges.
Gandalovičová et al. (2017)
9 more

4 mentions without citation

Opportunities and Challenges for the Development of MRCK Kinases Inhibitors as Potential Cancer Chemotherapeutics.
Ruscetta et al. (2023)
3 more