Research workbench
NEK2-ede bound to CCT248662
Analyse NEK2-ede bound to CCT248662 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A4X
- Type
- protein
- Length
- 253 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase NEK2
- EC
- 2.7.11.1
- UniProt
- P51955
- Ligands
- JUP
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase NEK2 (EC 2.7.11.1) | protein | 253 | 39% helix, 19% strand | P51955 |
Ligands and binding sites
- JUP · 4-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.66 | 0.80 | 43 | JUP |
| 2 | 95 | 0.34 | 0.74 | 20 | empty |
| 3 | 51 | 0.32 | 0.77 | 10 | empty |
| 4 | 70 | 0.31 | 0.75 | 18 | empty |
Compared structures
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 P51955
- Elsewhere: RCSB PDB 4A4X · PDBe 4A4X · UniProt P51955
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