MolNFT v1 · #27350 · protein
Crystal structures of protein kinase B selective inhibitors in complex with protein kinase a and mutants
1XH4 · Camp-dependent protein kinase, alpha-catalytic subunit: “Crystal structures of protein kinase B selective inhibitors in complex with protein kinase a and mutants”. X-ray diffraction, 1 ligand (R69), 4 pockets (best druggability…
- PDB
- 1XH4
- Type
- protein
- Length
- 357 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…
- EC
- 2.7.1.37
- UniProt
- P00517, P61925
- Ligands
- R69
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase, alpha-catalytic subunit (EC 2.7.1.37) | protein | 337 | 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
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 | 367 | 0.80 | 0.90 | 41 | R69 |
| 2 | 84 | 0.45 | 0.80 | 12 | empty |
| 3 | 87 | 0.42 | 0.79 | 18 | empty |
| 4 | 85 | 0.32 | 0.74 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1040 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
- 1XH4 · 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
- 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 0.41
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 1XH4 · PDBe 1XH4 · UniProt P00517 · UniProt P61925
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