› 4au8

X-ray diffraction
1.9Å resolution

Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule

Released:
DOI: 10.2210/pdb4au8/pdb
PDB entry 4au8 coloured by chain, front view.
PDB entry 4au8 coloured by chain, side view.
PDB entry 4au8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and structure-activity relationship of 4-(1,3-benzothiazol-2-yl)-thiophene-2-sulfonamides as cyclin-dependent kinase 5 (cdk5)/p25 inhibitors.
Malmström J, Viklund J, Slivo C, Costa A, Maudet M, Sandelin C, Hiller G, Olsson LL, Aagaard A, Geschwindner S, Xue Y, Vasänge M
Bioorg Med Chem Lett 22 5919-23 (2012)
PMID: 22889803

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-169442 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cyclin-dependent kinase 5 Chains: A, B
Molecule details ›
Chains: A, B
Length: 296 amino acids
Theoretical weight: 33.62 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q00535 (Residues: 2-292; Coverage: 100%)
Gene names: CDK5, CDKN5, PSSALRE
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand SO4 6 x SO4
Ligand Z3R 2 x Z3R
Ligand IMD 1 x IMD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P41212
Unit cell:
a: 83.271Å b: 83.271Å c: 191.766Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.196 0.234
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

CDK5 in oncology: recent advances and future prospects.
Lenjisa et al. (2017)
9 other articles

12 mentions without citation

Structure-based discovery of cyclin-dependent protein kinase inhibitors.
Martin et al. (2017)
11 more