MolNFT v1 · #61500 · protein
Camp-dependent protein kinase PKA catalytic subunit with pki-5-24
3DNE · Camp-dependent protein kinase catalytic subunit alpha: “Camp-dependent protein kinase PKA catalytic subunit with pki-5-24”. X-ray diffraction, 1 ligand (LL1), 5 pockets (best druggability 0.79). MolNFT v1 #61500 on GenesisL1: 3D…
- PDB
- 3DNE
- Type
- protein
- Length
- 358 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase catalytic subunit alpha; Camp-dependent protein kinase…
- EC
- 2.7.11.11
- UniProt
- P00517, P61926
- Ligands
- LL1
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11) | protein | 338 | 37% helix, 16% strand | P00517 |
| I | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 30% helix, 10% strand | P61926 |
Ligands and binding sites
- LL1 · 3-pyridin-4-yl-1H-indazole · 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 | 433 | 0.79 | 0.87 | 42 | LL1 |
| 2 | 113 | 0.46 | 0.79 | 19 | empty |
| 3 | 68 | 0.39 | 0.78 | 12 | empty |
| 4 | 60 | 0.29 | 0.74 | 12 | empty |
| 5 | 71 | 0.28 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–I · 1035 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3DNE · cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 · the same entry in another collection · chain A against A, TM-score 1.00
- P61926 · 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 0.40
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 P61926
- Elsewhere: RCSB PDB 3DNE · PDBe 3DNE · UniProt P00517 · UniProt P61926
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