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Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
Analyse Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1XH9
- Type
- protein
- Length
- 358 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.64
- Source
- Bos taurus; SYNTHETIC CONSTRUCT
- Molecule
- cAMP-dependent protein kinase, alpha-catalytic subunit; cAMP-dependent protein kinase…
- EC
- 2.7.1.37
- UniProt
- P00517, P61925
- Ligands
- R69
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · resolution 1.64 · 2 distinct chains · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | cAMP-dependent protein kinase, alpha-catalytic subunit (EC 2.7.1.37) | protein | 338 | 37% helix, 16% strand | P00517 |
| B | cAMP-dependent protein kinase inhibitor, alpha form | protein | 20 | 30% helix, 5% strand | P61925 |
Ligands and binding sites
- R69 · N-[4-({4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-yl]isonicotinamide · ligand · chains A, B
- BU3 · (R,R)-2,3-butanediol · additive · 3 copies · 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 | 368 | 0.82 | 0.91 | 39 | R69 |
| 2 | 70 | 0.33 | 0.75 | 15 | empty |
| 3 | 65 | 0.32 | 0.76 | 14 | BU3 |
Interfaces
1 interface between chains.
- A–B · 1033 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 1XH9 · Crystal structures of protein kinase B selective inhibitors in complex with protein… · 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 B against A, TM-score 0.39
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 1XH9 · PDBe 1XH9 · UniProt P00517 · UniProt P61925
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