MolNFT v1 · #51046 · protein
Structure of PKA-pkb chimera complexed with methyl-(4-(9H- purin-6-yl)-benzyl)-amine
2UVY · Camp-dependent protein kinase, alpha-catalytic subunit: “Structure of PKA-pkb chimera complexed with methyl-(4-(9H- purin-6-yl)-benzyl)-amine”. X-ray diffraction, 1 ligand (GVI), 4 pockets (best druggability 0.78). MolNFT v1 #51046…
- PDB
- 2UVY
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase, alpha-catalytic subunit; Camp-dependent protein kinase…
- UniProt
- P00517, P61925
- Ligands
- GVI
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase, alpha-catalytic subunit | protein | 336 | 37% helix, 16% strand | P00517 |
| I | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 30% helix, 0% strand | P61925 |
Ligands and binding sites
- GVI · N-methyl-1-[4-(9H-purin-6-yl)phenyl]methanamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 392 | 0.78 | 0.87 | 60 | GVI |
| 2 | 62 | 0.40 | 0.79 | 12 | empty |
| 3 | 68 | 0.32 | 0.75 | 14 | empty |
| 4 | 53 | 0.28 | 0.74 | 12 | empty |
Interfaces
1 interface between chains.
- A–I · 1050 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
- 2UVY · Structure of PKA-PKB chimera complexed with methyl-(4-(9H-purin-6-yl)- benzyl)-amine · the same entry in another collection · chain A against A, TM-score 1.00
- P61925 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase inhibitor alpha… · a predicted model of the same protein · chain I against A, TM-score 0.41
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 P00517
- Every structure of UniProt P61925
- Elsewhere: RCSB PDB 2UVY · PDBe 2UVY · UniProt P00517 · UniProt P61925
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