MolNFT v1 · #52194 · protein
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.
2VTO · Cell division protein kinase 2: “Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a novel…”. X-ray diffraction, 1 ligand (LZ8), 1 pocket (best druggability 0.70). MolNFT v1 #52194…
- 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).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein kinase 2 (EC 2.7.11.1, 2.7.11.22) | protein | 283 | 36% helix, 17% strand | P24941 |
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 351 | 0.70 | 0.82 | 47 | LZ8 |
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
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P24941
- Elsewhere: RCSB PDB 2VTO · PDBe 2VTO · UniProt P24941
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