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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.

Analyse Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
2VTO
Type
protein
Length
283 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Cell division protein kinase 2
EC
2.7.11.1, 2.7.11.22
UniProt
P24941
Ligands
LZ8
Pockets
1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACell division protein kinase 2 (EC 2.7.11.1, 2.7.11.22)protein28336% helix, 17% strandP24941

Ligands and binding sites

  • LZ8 · N-(4-fluorophenyl)-4-[(phenylcarbonyl)amino]-1H-pyrazole-3-carboxamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13510.700.8247LZ8

Compared structures

  • 2VTO · Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H… · the same entry in another collection · chain A against A, TM-score 1.00
  • P24941 · AlphaFold monomer V2.0 prediction for cyclin-dependent kinase 2 (P24941) · a predicted model of the same protein · chain A against A, TM-score 0.96

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