Research workbench
Aurora a kinase activated mutant (T287D) in complex with a 5-aminopyrimidinyl quinazoline inhibitor
Analyse Aurora a kinase activated mutant (T287D) in complex with a 5-aminopyrimidinyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2C6E
- Type
- protein
- Length
- 497 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 6
- EC
- 2.7.1.37
- UniProt
- O14965
- Ligands
- HPM
- Pockets
- 5 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 6 (EC 2.7.1.37) | protein | 251 | 42% helix, 18% strand | O14965 |
| B | SERINE/THREONINE-protein kinase 6 (EC 2.7.1.37) | protein | 246 | 42% helix, 18% strand | O14965 |
Ligands and binding sites
- HPM · N-{5-[(7-{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 549 | 0.69 | 0.78 | 48 | HPM |
| 2 | 285 | 0.69 | 0.83 | 38 | HPM |
| 3 | 66 | 0.34 | 0.77 | 20 | empty |
| 4 | 80 | 0.34 | 0.74 | 15 | empty |
| 5 | 63 | 0.33 | 0.76 | 14 | empty |
Compared structures
- 2C6E · Aurora A kinase activated mutant (T287D) in complex with a 5- aminopyrimidinyl… · 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 B 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 2C6E · PDBe 2C6E · UniProt O14965
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