MolNFT v1 · #90619 · protein
Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with ATP
4EOO · Cyclin-dependent kinase 2: “Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with ATP”. X-ray diffraction, 2 ligands (ATP, MG), 16 pockets (best druggability 0.81). MolNFT v1 #90619 on GenesisL1: 3D structure, binding…
- PDB
- 4EOO
- Type
- protein
- Length
- 1,105 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclin-dependent kinase 2; Cyclin-A2
- EC
- 2.7.11.22
- UniProt
- P24941, P20248
- Ligands
- ATP, MG
- Pockets
- 16 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 49% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclin-dependent kinase 2 (EC 2.7.11.22) | protein | 295 | 36% helix, 17% strand | P24941 |
| B | Cyclin-A2 | protein | 258 | 67% helix, 0% strand | P20248 |
| C | Cyclin-dependent kinase 2 (EC 2.7.11.22) | protein | 298 | 34% helix, 17% strand | P24941 |
| D | Cyclin-A2 | protein | 254 | 64% helix, 0% strand | P20248 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, C
- MG · Magnesium ion · metal · 3 copies · chains A, B, C
- SGM · Monothioglycerol · additive · 2 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 129 | 0.81 | 0.98 | 24 | empty |
| 2 | 118 | 0.81 | 0.99 | 23 | empty |
| 3 | 770 | 0.73 | 0.78 | 84 | empty |
| 4 | 285 | 0.68 | 0.83 | 37 | MG, ATP |
| 5 | 342 | 0.67 | 0.81 | 37 | ATP, MG |
Interfaces
5 interfaces between chains.
- C–D · 1721 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1594 Ų buried · 26 hydrogen bonds · protein-protein
- B–C · 522 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 512 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 72 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (phosphorylation, additive adduct).
Compared structures
- 4EOO · Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with ATP · the same entry in another collection · chain C against C, TM-score 1.00
- P20248 · AlphaFold monomer V2.0 prediction for cyclin-A2 (P20248) · a predicted model of the same protein · chain D 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 0.91
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 P20248
- Elsewhere: RCSB PDB 4EOO · PDBe 4EOO · UniProt P24941 · UniProt P20248
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