MolNFT v1 · #116871 · protein
Aurora a kinase in complex with AA30 and jnj-7706621 in space group P6122
5DR6 · Aurora kinase a: “Aurora a kinase in complex with AA30 and jnj-7706621 in space group P6122”. X-ray diffraction, 2 ligands (5E1, SKE), 3 pockets (best druggability 0.61). MolNFT v1 #116871 on GenesisL1: 3D structure, binding sites…
- PDB
- 5DR6
- 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
- 5E1, SKE
- Pockets
- 3 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 257 | 40% helix, 18% strand | O14965 |
Ligands and binding sites
- 5E1 · 2-(3-bromophenyl)quinoline-4-carboxylic acid · ligand · chains A
- SKE · 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide · ligand · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 224 | 0.61 | 0.81 | 31 | empty |
| 2 | 183 | 0.60 | 0.82 | 24 | SKE |
| 3 | 86 | 0.43 | 0.79 | 13 | 5E1 |
Compared structures
- 5DR6 · Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122 · 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 0.98
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 5DR6 · PDBe 5DR6 · UniProt O14965
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