MolNFT v1 · #107747 · protein
Protein kinase a in complex with an inhibitor
4UJB · Camp-dependent protein kinase catalytic subunit alpha: “Protein kinase a in complex with an inhibitor”. X-ray diffraction, 1 ligand (8BQ), 4 pockets (best druggability 0.79). MolNFT v1 #107747 on GenesisL1: 3D structure, binding…
- PDB
- 4UJB
- Type
- protein
- Length
- 367 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase catalytic subunit alpha; Peptide
- EC
- 2.7.11.11
- UniProt
- P17612
- Ligands
- 8BQ
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 37% 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 | 347 | 37% helix, 16% strand | P17612 |
| B | Peptide | protein | 20 | 30% helix, 5% strand | — |
Ligands and binding sites
- 8BQ · 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one · ligand · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 382 | 0.79 | 0.88 | 39 | 8BQ |
| 2 | 261 | 0.57 | 0.77 | 28 | empty |
| 3 | 101 | 0.45 | 0.80 | 18 | empty |
| 4 | 54 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1025 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
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 P17612
- Elsewhere: RCSB PDB 4UJB · PDBe 4UJB · UniProt P17612
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