MolNFT v1 · #82898 · protein
Structure of aurora kinase a complexed to benzoimidazole-indazole inhibitor xiii
3W18: “Structure of aurora kinase a complexed to benzoimidazole-indazole inhibitor xiii”. X-ray diffraction, 1 ligand (N13), 2 pockets (best druggability 0.73). MolNFT v1 #82898 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3W18
- Type
- protein
- Length
- 470 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
- N13
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 234 | 40% helix, 17% strand | O14965 |
| B | Aurora kinase a (EC 2.7.11.1) | protein | 236 | 42% helix, 17% strand | O14965 |
Ligands and binding sites
- N13 · 2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1114 | 0.73 | 0.76 | 105 | N13 |
| 2 | 521 | 0.65 | 0.76 | 44 | N13 |
Interfaces
1 interface between chains.
- A–B · 305 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3W18 · Structure of Aurora kinase A complexed to benzoimidazole-indazole inhibitor XIII · 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 3W18 · PDBe 3W18 · UniProt O14965
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