MolNFT v1 · #107746 · protein
Protein kinase a in complex with an inhibitor
4UJA · Camp-dependent protein kinase catalytic subunit alpha: “Protein kinase a in complex with an inhibitor”. X-ray diffraction, 2 ligands (4L7, BR), 5 pockets (best druggability 0.79). MolNFT v1 #107746 on GenesisL1: 3D structure…
- PDB
- 4UJA
- 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; Peptide
- EC
- 2.7.11.11
- UniProt
- P17612
- Ligands
- 4L7, BR
- Pockets
- 5 · 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 | 338 | 38% helix, 16% strand | P17612 |
| B | Peptide | protein | 20 | 30% helix, 5% strand | — |
Ligands and binding sites
- 4L7 · 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one · ligand · chains A
- BR · Bromide ion · ion · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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 | 355 | 0.79 | 0.89 | 40 | 4L7, BR |
| 2 | 99 | 0.47 | 0.80 | 12 | empty |
| 3 | 99 | 0.44 | 0.79 | 19 | empty |
| 4 | 67 | 0.30 | 0.74 | 21 | empty |
| 5 | 60 | 0.28 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1033 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 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 4UJA · PDBe 4UJA · UniProt P17612
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