MolNFT v1 · #17113 · protein
Imidazopyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation
1OIT · Cell division protein kinase 2: “Imidazopyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through…”. X-ray diffraction, 1 ligand (HDT), 2 pockets (best druggability 0.65). MolNFT v1 #17113 on…
- PDB
- 1OIT
- Type
- protein
- Length
- 273 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell division protein kinase 2
- EC
- 2.7.1.37
- UniProt
- P24941
- Ligands
- HDT
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein kinase 2 (EC 2.7.1.37) | protein | 273 | 35% helix, 17% strand | P24941 |
Ligands and binding sites
- HDT · 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 297 | 0.65 | 0.81 | 37 | HDT |
| 2 | 53 | 0.30 | 0.75 | 12 | empty |
Compared structures
- 1OIT · Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors… · 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 1OIT · PDBe 1OIT · UniProt P24941
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