MolNFT v1 · #127626 · protein
Protein kinase a mutants as surrogate model for aurora B with AT9283 inhibitor
5N23 · Camp-dependent protein kinase catalytic subunit alpha: “Protein kinase a mutants as surrogate model for aurora B with AT9283 inhibitor”. X-ray diffraction, 1 ligand (35R), 3 pockets (best druggability 0.77). MolNFT v1 #127626 on…
- PDB
- 5N23
- Type
- protein
- Length
- 357 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
- P17612, P61925
- Ligands
- 35R
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% 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 | 337 | 39% helix, 16% strand | P17612 |
| B | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 30% helix, 5% strand | P61925 |
Ligands and binding sites
- 35R · 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 463 | 0.77 | 0.85 | 46 | 35R |
| 2 | 246 | 0.56 | 0.77 | 28 | empty |
| 3 | 98 | 0.38 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1015 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5N23 · Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P17612 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 0.99
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
- Every structure of UniProt P61925
- Elsewhere: RCSB PDB 5N23 · PDBe 5N23 · UniProt P17612 · UniProt P61925
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