Research workbench
Structure of auroraa with pyridyl-pyrimidine urea inhibitor
Analyse Structure of auroraa with pyridyl-pyrimidine urea inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3EFW
- Type
- protein
- Length
- 482 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 6
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- AK8, SO4
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1) | protein | 240 | 43% helix, 19% strand | O14965 |
| B | SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1) | protein | 242 | 42% helix, 19% strand | O14965 |
Ligands and binding sites
- AK8 · 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.66 | 0.79 | 40 | AK8, SO4 |
| 2 | 346 | 0.62 | 0.77 | 31 | AK8, SO4 |
| 3 | 118 | 0.58 | 0.84 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 413 Ų buried · 3 hydrogen bonds · protein-protein
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 O14965
- Elsewhere: RCSB PDB 3EFW · PDBe 3EFW · UniProt O14965
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