MolNFT v2 · #51061 · protein
Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine
2UW5 · Camp-dependent protein kinase, alpha-catalytic subunit: “Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine”. X-ray diffraction at 2.14, 1 ligand (GVN), 5 pockets (best…
- PDB
- 2UW5
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.14
- Source
- BOS TAURUS; SYNTHETIC CONSTRUCT
- Molecule
- Camp-dependent protein kinase, alpha-catalytic subunit; Camp-dependent protein kinase…
- EC
- 2.7.11.11
- UniProt
- P00517, P61925
- Ligands
- GVN
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · resolution 2.14 · 2 distinct chains · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase, alpha-catalytic subunit (EC 2.7.11.11) | protein | 336 | 37% helix, 16% strand | P00517 |
| I | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 35% helix, 5% strand | P61925 |
Ligands and binding sites
- GVN · (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 347 | 0.79 | 0.89 | 41 | GVN |
| 2 | 93 | 0.41 | 0.78 | 20 | empty |
| 3 | 68 | 0.39 | 0.78 | 11 | empty |
| 4 | 83 | 0.30 | 0.72 | 16 | empty |
| 5 | 53 | 0.26 | 0.73 | 12 | empty |
Interfaces
1 interface between chains.
- A–I · 1005 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
- 2UW5 · Structure of PKA-pkb chimera complexed with (R)-2-(4… · the same entry in another collection · chain A against A, TM-score 1.00
- P00517 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 0.99
- 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 0.42
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 2UW5 · PDBe 2UW5 · UniProt P00517 · UniProt P61925
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