MolNFT v1 · #96161 · protein
Novel aurora kinase inhibitors reveal mechanisms of hurp in nucleation of centrosomal and kinetochore microtubules
4JBQ · Aurora kinase a: “Novel aurora kinase inhibitors reveal mechanisms of hurp in nucleation of centrosomal and kinetochore…”. X-ray diffraction, 1 ligand (VX6), 2 pockets (best druggability 0.69). MolNFT v1 #96161 on GenesisL1: 3D…
- PDB
- 4JBQ
- Type
- protein
- Length
- 257 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- VX6
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 257 | 41% helix, 19% strand | O14965 |
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
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 558 | 0.69 | 0.78 | 44 | VX6 |
| 2 | 79 | 0.38 | 0.77 | 12 | empty |
Compared structures
- 4JBQ · Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and… · the same entry in another collection · chain A against A, TM-score 1.00
- O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 4JBQ · PDBe 4JBQ · UniProt O14965
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