MolNFT v1 · #32961 · protein
Differential binding of inhibitors to active and inactive CDK2 provides insights for drug design
2C5X · Cell division protein kinase 2: “Differential binding of inhibitors to active and inactive CDK2 provides insights for drug design”. X-ray diffraction, 1 ligand (MTW), 11 pockets (best druggability 0.80). MolNFT v1 #32961 on…
- PDB
- 2C5X
- Type
- protein
- Length
- 1,108 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell division protein kinase 2; Cyclin A2
- EC
- 2.7.1.37
- UniProt
- P24941, P20248
- Ligands
- MTW
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Cell division protein kinase 2 (EC 2.7.1.37) | protein | 296 | 33% helix, 17% strand | P24941 |
| B, D | Cyclin A2 | protein | 258 | 63% helix, 0% strand | P20248 |
Ligands and binding sites
- MTW · Hydroxy(oxo)(3-{[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]amino}phenyl)ammonium · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 132 | 0.80 | 0.98 | 22 | empty |
| 2 | 118 | 0.79 | 0.97 | 22 | empty |
| 3 | 1152 | 0.78 | 0.80 | 118 | empty |
| 4 | 529 | 0.72 | 0.80 | 60 | MTW |
| 5 | 235 | 0.68 | 0.85 | 28 | MTW |
Interfaces
5 interfaces between chains.
- C–D · 1752 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1687 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 454 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 454 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 131 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2C5X · Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug… · the same entry in another collection · chain D against D, TM-score 1.00
- P20248 · AlphaFold monomer V2.0 prediction for cyclin-A2 (P20248) · 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 0.92
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 P20248
- Elsewhere: RCSB PDB 2C5X · PDBe 2C5X · UniProt P24941 · UniProt P20248
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