MolNFT v1 · #108193 · protein
SAR156497 an exquisitely selective inhibitor of aurora kinases
4UZD · Aurora kinase a: “SAR156497 an exquisitely selective inhibitor of aurora kinases”. X-ray diffraction, 1 ligand (QMN), 5 pockets (best druggability 0.78). MolNFT v1 #108193 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4UZD
- Type
- protein
- Length
- 512 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- QMN
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 254 | 43% helix, 20% strand | O14965 |
| B | Aurora kinase a (EC 2.7.11.1) | protein | 258 | 43% helix, 18% strand | O14965 |
Ligands and binding sites
- QMN · ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1055 | 0.78 | 0.80 | 75 | QMN |
| 2 | 336 | 0.65 | 0.80 | 38 | QMN |
| 3 | 207 | 0.59 | 0.81 | 26 | empty |
| 4 | 195 | 0.55 | 0.79 | 31 | empty |
| 5 | 83 | 0.35 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 993 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 4UZD · PDBe 4UZD · UniProt O14965
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