MolNFT v1 · #101793 · protein
Product complex of metal-free pkac, ATP-gamma-S and SP20.
4O21 · Camp-dependent protein kinase catalytic subunit alpha: “Product complex of metal-free pkac, ATP-gamma-S and SP20.”. X-ray diffraction, 1 ligand (ADP), 6 pockets (best druggability 0.79). MolNFT v1 #101793 on GenesisL1: 3D structure…
- PDB
- 4O21
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase catalytic subunit alpha; Thio-phosphorylated peptide PSP20
- EC
- 2.7.11.11
- UniProt
- P05132, P61925
- Ligands
- ADP
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11) | protein | 336 | 36% helix, 16% strand | P05132 |
| S | Thio-phosphorylated peptide PSP20 | protein | 20 | 30% helix, 5% strand | P61925 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A, S
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 | 174 | 0.79 | 0.94 | 34 | ADP |
| 2 | 59 | 0.46 | 0.83 | 11 | empty |
| 3 | 96 | 0.43 | 0.79 | 19 | empty |
| 4 | 67 | 0.34 | 0.77 | 18 | empty |
| 5 | 80 | 0.31 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–S · 1140 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation, nonstandard).
Compared structures
- 4O21 · Product complex of metal-free PKAc, ATP-gamma-S and SP20. · 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
- Every structure of UniProt P61925
- Elsewhere: RCSB PDB 4O21 · PDBe 4O21 · UniProt P05132 · UniProt P61925
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