Research workbench
Aurora A kinase in complex with TPX2-inhibitor 10
Analyse Aurora A kinase in complex with TPX2-inhibitor 10 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 8C1I
- Type
- protein
- Length
- 260 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.81
- Source
- Homo sapiens
- Molecule
- Aurora kinase A
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- ADP, T1L, T5L, MG, SO4
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.81 · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase A (EC 2.7.11.1) | protein | 260 | 41% helix, 20% strand | O14965 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- T1L · 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide · ligand · chains A
- T5L · (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
- ACT · Acetate ion · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.74 | 0.84 | 59 | ADP, MG, T5L |
| 2 | 71 | 0.38 | 0.78 | 14 | T1L |
| 3 | 50 | 0.27 | 0.74 | 11 | empty |
Compared structures
- O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 8C1I · PDBe 8C1I · UniProt O14965
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