MolNFT v1 · #81370 · protein
Aurora a in complex with SO2-162
3UOL · Aurora kinase a: “Aurora a in complex with SO2-162”. X-ray diffraction, 1 ligand (0C7), 4 pockets (best druggability 0.80). MolNFT v1 #81370 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3UOL
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- 0C7
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aurora kinase a (EC 2.7.11.1) | protein | 263 | 40% helix, 18% strand | O14965 |
Ligands and binding sites
- 0C7 · N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 12 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 533 | 0.80 | 0.86 | 65 | empty |
| 2 | 220 | 0.74 | 0.89 | 46 | 0C7 |
| 3 | 165 | 0.69 | 0.88 | 30 | 0C7 |
| 4 | 101 | 0.59 | 0.87 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1283 Ų buried · 11 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 3UOL · PDBe 3UOL · UniProt O14965
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