› 2vtj

X-ray diffraction
2.2Å resolution

Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design

Released:
DOI: 10.2210/pdb2vtj/pdb
PDB entry 2vtj coloured by chain, front view.
PDB entry 2vtj coloured by chain, side view.
PDB entry 2vtj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a novel cyclin dependent kinase inhibitor using fragment-based X-ray crystallography and structure based drug design.
Wyatt PG, Woodhead AJ, Berdini V, Boulstridge JA, Carr MG, Cross DM, Davis DJ, Devine LA, Early TR, Feltell RE, Lewis EJ, McMenamin RL, Navarro EF, O'Brien MA, O'Reilly M, Reule M, Saxty G, Seavers LC, Smith DM, Squires MS, Trewartha G, Walker MT, Woolford AJ
J Med Chem 51 4986-99 (2008)
PMID: 18656911

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150313 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cyclin-dependent kinase 2 Chain: A
Molecule details ›
Chain: A
Length: 298 amino acids
Theoretical weight: 33.98 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P24941 (Residues: 1-298; Coverage: 100%)
Gene names: CDK2, CDKN2
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand GOL 1 x GOL
Ligand LZ4 1 x LZ4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200 HR
Spacegroup: P212121
Unit cell:
a: 53.643Å b: 72.107Å c: 72.332Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.186 0.262
Expression system: Spodoptera frugiperda

Quick links

Citations

34 review citations

Targeting cancer with small molecule kinase inhibitors.
Zhang et al. (2009)
33 more

1 mention without citation

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method.
Mazanetz et al. (2011)