MolNFT v1 · #24199 · protein
Structural mechanism for the inhibition of CDK5-P25 by roscovitine, aloisine and indirubin.
1UNG · Cell division protein kinase 5: “Structural mechanism for the inhibition of CDK5-P25 by roscovitine, aloisine and indirubin.”. X-ray diffraction, 1 ligand (ALH), 9 pockets (best druggability 0.70). MolNFT v1 #24199 on GenesisL1: 3D…
- PDB
- 1UNG
- Type
- protein
- Length
- 852 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell division protein kinase 5; Cyclin-dependent kinase 5 activator 1
- EC
- 2.7.11.22
- UniProt
- Q00535, Q15078
- Ligands
- ALH
- Pockets
- 9 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cell division protein kinase 5 (EC 2.7.11.22) | protein | 288 | 35% helix, 17% strand | Q00535 |
| B | Cell division protein kinase 5 (EC 2.7.11.22) | protein | 268 | 37% helix, 11% strand | Q00535 |
| D | Cyclin-dependent kinase 5 activator 1 | protein | 149 | 69% helix, 0% strand | Q15078 |
| E | Cyclin-dependent kinase 5 activator 1 | protein | 147 | 44% helix, 0% strand | Q15078 |
Ligands and binding sites
- ALH · 6-phenyl[5h]pyrrolo[2,3-b]pyrazine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 822 | 0.70 | 0.76 | 57 | empty |
| 2 | 135 | 0.61 | 0.85 | 23 | empty |
| 3 | 208 | 0.60 | 0.81 | 28 | ALH |
| 4 | 247 | 0.58 | 0.78 | 23 | ALH |
| 5 | 132 | 0.54 | 0.82 | 22 | empty |
Interfaces
3 interfaces between chains.
- B–E · 1437 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 1433 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 11 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1UNG · Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and… · the same entry in another collection · chain E against E, TM-score 1.00
- Q15078 · AlphaFold monomer V2.0 prediction for cyclin-dependent kinase 5 activator 1 (Q15078) · a predicted model of the same protein · chain D against A, TM-score 0.99
- Q00535 · AlphaFold monomer V2.0 prediction for cyclin-dependent-like kinase 5 (Q00535) · 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 Q00535
- Every structure of UniProt Q15078
- Elsewhere: RCSB PDB 1UNG · PDBe 1UNG · UniProt Q00535 · UniProt Q15078
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