MolNFT v1 · #54380 · protein
Discovery and characterisation of 2-anilino-4-(thiazol-5-yl) pyrimidine transcriptional cdk inhibitors as anticancer agents
2XMY · Cell division protein kinase 2: “Discovery and characterisation of 2-anilino-4-(thiazol-5-yl) pyrimidine transcriptional cdk inhibitors as…”. X-ray diffraction, 1 ligand (CDK), 3 pockets (best druggability 0.66). MolNFT v1 #54380 on…
- PDB
- 2XMY
- Type
- protein
- Length
- 295 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, 2.7.11.22
- UniProt
- P24941
- Ligands
- CDK
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein kinase 2 (EC 2.7.1.37, 2.7.11.22) | protein | 295 | 34% helix, 17% strand | P24941 |
Ligands and binding sites
- CDK · 4-[4-(3,4-dimethyl-2-oxo-2,3-dihydro-thiazol-5-yl)-pyrimidin-2-ylamino]-N-(2-methoxy-ethyl)-benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 272 | 0.66 | 0.82 | 33 | CDK |
| 2 | 90 | 0.39 | 0.77 | 17 | empty |
| 3 | 52 | 0.34 | 0.78 | 13 | empty |
Compared structures
- 2XMY · Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional… · 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 2XMY · PDBe 2XMY · UniProt P24941
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