MolNFT v1 · #41113 · protein
Structure of PKA-pkb chimera complexed with isoquinoline-5- sulfonic acid (2-(2-(4-chlorobenzyloxy) ETHYLAMINO)ETHYL) amide
2JDT · Camp-dependent protein kinase: “Structure of PKA-pkb chimera complexed with isoquinoline-5- sulfonic acid (2-(2-(4-chlorobenzyloxy)…”. X-ray diffraction, 1 ligand (I5S), 6 pockets (best druggability 0.79). MolNFT v1 #41113 on…
- PDB
- 2JDT
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase; Camp-dependent protein kinase inhibitor alpha
- EC
- 2.7.11.11
- UniProt
- P00517, P61925
- Ligands
- I5S
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase (EC 2.7.11.11) | protein | 336 | 37% helix, 16% strand | P00517 |
| I | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 35% helix, 10% strand | P61925 |
Ligands and binding sites
- I5S · Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino)ethyl)amide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.79 | 0.87 | 42 | I5S |
| 2 | 96 | 0.38 | 0.76 | 22 | empty |
| 3 | 52 | 0.37 | 0.79 | 11 | empty |
| 4 | 71 | 0.33 | 0.75 | 14 | empty |
| 5 | 67 | 0.29 | 0.73 | 16 | empty |
Interfaces
1 interface between chains.
- A–I · 1046 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 2JDT · Structure of PKA-PKB chimera complexed with ISOQUINOLINE-5-SULFONIC ACID… · 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 2JDT · PDBe 2JDT · UniProt P00517 · UniProt P61925
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