MolNFT v1 · #149155 · protein
PKA variant as aurora B mimic in complex with a dianilinopyrimidine inhibitor
6FRX · Camp-dependent protein kinase catalytic subunit alpha: “PKA variant as aurora B mimic in complex with a dianilinopyrimidine inhibitor”. X-ray diffraction, 1 ligand (E3Z), 5 pockets (best druggability 0.81). MolNFT v1 #149155 on…
- PDB
- 6FRX
- Type
- protein
- Length
- 354 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
- E3Z
- Pockets
- 5 · best druggability 0.81
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 | 334 | 38% helix, 16% strand | P17612 |
| B | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 30% helix, 5% strand | P61925 |
Ligands and binding sites
- E3Z · ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl) amino]phenyl]prop-2-enamide · ligand · chains A, B
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 | 409 | 0.81 | 0.89 | 52 | E3Z |
| 2 | 88 | 0.44 | 0.79 | 13 | empty |
| 3 | 51 | 0.30 | 0.76 | 14 | empty |
| 4 | 53 | 0.29 | 0.76 | 17 | empty |
| 5 | 61 | 0.27 | 0.73 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1029 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
- 6FRX · PKA variant as Aurora B mimic in complex with a dianilinopyrimidine 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 6FRX · PDBe 6FRX · UniProt P17612 · UniProt P61925
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