MolNFT v1 · #45925 · protein
Structural basis for the inhibition of aurora a kinase by a novel class of high affinity disubstituted pyrimidine inhibitors
2NP8 · SERINE/THREONINE-protein kinase 6: “Structural basis for the inhibition of aurora a kinase by a novel class of high affinity disubstituted…”. X-ray diffraction, 2 ligands (CC3, SO4), 2 pockets (best druggability 0.63). MolNFT v1…
- PDB
- 2NP8
- Type
- protein
- Length
- 256 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 6
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- CC3, SO4
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1) | protein | 256 | 43% helix, 17% strand | O14965 |
Ligands and binding sites
- CC3 · N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · 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 | 215 | 0.63 | 0.82 | 28 | CC3 |
| 2 | 84 | 0.34 | 0.74 | 14 | empty |
Compared structures
- 2NP8 · Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity… · 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 2NP8 · PDBe 2NP8 · UniProt O14965
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