Research workbench
Co-crystal structure of 6-cyclohexylmethoxy-8-isopropyl-9H-purin-2- ylamine and monomeric CDK2
Analyse Co-crystal structure of 6-cyclohexylmethoxy-8-isopropyl-9H-purin-2- ylamine and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1W8C
- Type
- protein
- Length
- 291 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
- ACE, N69
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein kinase 2 (EC 2.7.1.37) | protein | 291 | 35% helix, 16% strand | P24941 |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A
- N69 · 6-(cyclohexylmethoxy)-8-isopropyl-9H-purin-2-amine · 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 | 364 | 0.70 | 0.82 | 45 | N69 |
| 2 | 83 | 0.38 | 0.77 | 15 | empty |
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, oxidation).
Compared structures
- 1W8C · Co-crystal structure of 6-cyclohexylmethoxy-8-isopropyl-9H-purin-2- ylamine and monomeric… · 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 0.94
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 1W8C · PDBe 1W8C · UniProt P24941
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