MolNFT v1 · #141535 · protein
Crystal structure of aurora-a in complex with a new quinazoline inhibitor
5ZAN · Aurora kinase a: “Crystal structure of aurora-a in complex with a new quinazoline inhibitor”. X-ray diffraction, 1 ligand (9A6), 2 pockets (best druggability 0.71). MolNFT v1 #141535 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5ZAN
- Type
- protein
- Length
- 258 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
- 9A6
- Pockets
- 2 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 258 | 40% helix, 20% strand | O14965 |
Ligands and binding sites
- 9A6 · 7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine · 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 | 497 | 0.71 | 0.80 | 44 | 9A6 |
| 2 | 105 | 0.37 | 0.74 | 28 | empty |
Compared structures
- 5ZAN · Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor · 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 5ZAN · PDBe 5ZAN · UniProt O14965
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