Research workbench
Identification, sar studies and X-ray cocrystal analysis of a novel furano-pyrimidine aurora kinase a inhibitor
Analyse Identification, sar studies and X-ray cocrystal analysis of a novel… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3K5U
- Type
- protein
- Length
- 260 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
- PFQ
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1) | protein | 260 | 40% helix, 18% strand | O14965 |
Ligands and binding sites
- PFQ · 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol · ligand · 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 | 523 | 0.69 | 0.79 | 41 | PFQ |
| 2 | 51 | 0.31 | 0.77 | 12 | empty |
Compared structures
- 3K5U · Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine… · 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 3K5U · PDBe 3K5U · UniProt O14965
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