Research workbench
Structure of phosphorylated THR160 CDK2/CYCLIN a in complex with the inhibitor CR8
Analyse Structure of phosphorylated THR160 CDK2/CYCLIN a in complex with the inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3DDP
- Type
- protein
- Length
- 1,127 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell division protein kinase 2; Cyclin-A2
- EC
- 2.7.11.22
- UniProt
- P24941, P30274
- Ligands
- RC8
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein kinase 2 (EC 2.7.11.22) | protein | 298 | 35% helix, 17% strand | P24941 |
| B | Cyclin-A2 | protein | 262 | 64% helix, 0% strand | P30274 |
| C | Cell division protein kinase 2 (EC 2.7.11.22) | protein | 299 | 32% helix, 15% strand | P24941 |
| D | Cyclin-A2 | protein | 268 | 63% helix, 0% strand | P30274 |
Ligands and binding sites
- RC8 · (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl) amino]-9H-purin-2-yl}amino)butan-1-ol · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 127 | 0.81 | 0.99 | 22 | empty |
| 2 | 124 | 0.81 | 0.99 | 24 | empty |
| 3 | 1064 | 0.79 | 0.81 | 105 | empty |
| 4 | 216 | 0.66 | 0.84 | 27 | RC8 |
| 5 | 215 | 0.63 | 0.82 | 24 | RC8 |
Interfaces
5 interfaces between chains.
- C–D · 1924 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 1876 Ų buried · 36 hydrogen bonds · protein-protein
- B–C · 532 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 519 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 82 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3DDP · Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor CR8 · the same entry in another collection · chain D against D, TM-score 1.00
- P30274 · AlphaFold monomer V2.0 prediction for cyclin-A2 (P30274) · a predicted model of the same protein · chain B against A, TM-score 0.99
- 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 0.91
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
- Every structure of UniProt P30274
- Elsewhere: RCSB PDB 3DDP · PDBe 3DDP · UniProt P24941 · UniProt P30274
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