MolNFT v1 · #86633 · protein
Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor
4BCI · Cyclin-dependent kinase 9: “Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor”. X-ray diffraction, 1 ligand (T3E), 11 pockets (best druggability 0.65). MolNFT v1 #86633 on GenesisL1: 3D…
- PDB
- 4BCI
- Type
- protein
- Length
- 561 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclin-dependent kinase 9; Cyclin-T1
- EC
- 2.7.11.22, 2.7.11.23
- UniProt
- P50750, O60563
- Ligands
- T3E
- Pockets
- 11 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclin-dependent kinase 9 (EC 2.7.11.22, 2.7.11.23) | protein | 309 | 35% helix, 14% strand | P50750 |
| B | Cyclin-T1 | protein | 252 | 65% helix, 0% strand | O60563 |
Ligands and binding sites
- T3E · 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 255 | 0.65 | 0.82 | 24 | T3E |
| 2 | 126 | 0.64 | 0.87 | 33 | empty |
| 3 | 186 | 0.52 | 0.78 | 19 | empty |
| 4 | 98 | 0.44 | 0.78 | 14 | empty |
| 5 | 55 | 0.41 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 904 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 4BCI · Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine… · the same entry in another collection · chain A against A, TM-score 1.00
- P50750 · AlphaFold monomer V2.0 prediction for cyclin-dependent kinase 9 (P50750) · a predicted model of the same protein · chain A against A, TM-score 0.98
- O60563 · AlphaFold monomer V2.0 prediction for cyclin-T1 (O60563) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P50750
- Every structure of UniProt O60563
- Elsewhere: RCSB PDB 4BCI · PDBe 4BCI · UniProt P50750 · UniProt O60563
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