MolNFT v1 · #82937 · protein
Structure of aurora kinase a complexed to benzoimidazole-indazole inhibitor xv
3W2C: “Structure of aurora kinase a complexed to benzoimidazole-indazole inhibitor xv”. X-ray diffraction, 1 ligand (N15), 12 pockets (best druggability 0.77). MolNFT v1 #82937 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3W2C
- Type
- protein
- Length
- 809 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- N15
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 203 | 33% helix, 22% strand | O14965 |
| C, E, G | Aurora kinase a (EC 2.7.11.1) | protein | 202 | 35% helix, 23% strand | O14965 |
Ligands and binding sites
- N15 · 2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide · ligand · 4 copies · chains A, C, E, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1095 | 0.77 | 0.79 | 111 | N15 |
| 2 | 473 | 0.69 | 0.79 | 57 | N15 |
| 3 | 303 | 0.68 | 0.82 | 39 | N15 |
| 4 | 155 | 0.50 | 0.78 | 18 | empty |
| 5 | 162 | 0.48 | 0.77 | 23 | empty |
Interfaces
2 interfaces between chains.
- A–C · 389 Ų buried · 3 hydrogen bonds · protein-protein
- E–G · 276 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3W2C · Structure of Aurora kinase A complexed to benzoimidazole-indazole inhibitor XV · the same entry in another collection · chain E against E, TM-score 1.00
- O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain E against A, TM-score 0.96
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 3W2C · PDBe 3W2C · UniProt O14965
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