Research workbench
Human AURKC INCENP complex bound to VX-680
Analyse Human AURKC INCENP complex bound to VX-680 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GR9
- Type
- protein
- Length
- 317 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.25
- Source
- Homo sapiens
- Molecule
- Aurora kinase C; Inner centromere protein
- EC
- 2.7.11.1
- UniProt
- Q9UQB9, Q9NQS7
- Ligands
- VX6, SO4
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · resolution 2.25 · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase C (EC 2.7.11.1) | protein | 269 | 41% helix, 18% strand | Q9UQB9 |
| B | Inner centromere protein | protein | 48 | 60% helix, 0% strand | Q9NQS7 |
Ligands and binding sites
- VX6 · Cyclopropanecarboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)-pyrimidin-2-ylsulfanyl]-phenyl}-amide · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 416 | 0.70 | 0.81 | 46 | VX6 |
| 2 | 240 | 0.69 | 0.85 | 27 | empty |
| 3 | 74 | 0.40 | 0.79 | 16 | empty |
| 4 | 61 | 0.29 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1938 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6GR9 · Human aurkc incenp complex bound to vx-680 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UQB9 · AlphaFold monomer V2.0 prediction for aurora kinase C (Q9UQB9) · a predicted model of the same protein · chain A against A, TM-score 0.98
- Q9NQS7 · AlphaFold monomer V2.0 prediction for inner centromere protein (Q9NQS7) · a predicted model of the same protein · chain B against A, TM-score 0.57
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 Q9UQB9
- Every structure of UniProt Q9NQS7
- Elsewhere: RCSB PDB 6GR9 · PDBe 6GR9 · UniProt Q9UQB9 · UniProt Q9NQS7
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