MolNFT v1 · #20430 · protein
Crystal structure of camp-dependent protein kinase complexed with balanol analog 8
1REK · Camp-dependent protein kinase, alpha-catalytic subunit: “Crystal structure of camp-dependent protein kinase complexed with balanol analog 8”. X-ray diffraction, 2 ligands (B8L, PTL), 3 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 1REK
- Type
- protein
- Length
- 338 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase, alpha-catalytic subunit
- EC
- 2.7.1.37
- UniProt
- P05132
- Ligands
- B8L, PTL
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 38% 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 | 38% helix, 15% strand | P05132 |
Ligands and binding sites
- B8L · 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate · ligand · chains A
- PTL · Pentanal · ligand · 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 | 609 | 0.73 | 0.81 | 60 | B8L |
| 2 | 66 | 0.38 | 0.78 | 13 | PTL |
| 3 | 58 | 0.29 | 0.75 | 14 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 1REK · Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 8 · the same entry in another collection · chain A against A, TM-score 1.00
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 P05132
- Elsewhere: RCSB PDB 1REK · PDBe 1REK · UniProt P05132
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