Research workbench
Structure determination of aurora kinase in complex with inhibitor
Analyse Structure determination of aurora kinase in complex with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2W1I
- Type
- protein
- Length
- 572 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- L0I
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | JAK2 (EC 2.7.10.2) | protein | 286 | 44% helix, 19% strand | O60674 |
Ligands and binding sites
- L0I · 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-benzimidazol-6-yl)methyl]morpholin-4-ium · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1015 | 0.83 | 0.84 | 103 | L0I |
| 2 | 211 | 0.63 | 0.83 | 30 | empty |
| 3 | 123 | 0.47 | 0.79 | 23 | empty |
| 4 | 62 | 0.38 | 0.79 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 910 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 2W1I · Structure determination of Aurora Kinase in complex with inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
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 O60674
- Elsewhere: RCSB PDB 2W1I · PDBe 2W1I · UniProt O60674
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.