Research workbench
Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening
Analyse Crystallography of novel WNK1 and WNK3 inhibitors discovered from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6OL2
- Type
- protein
- Length
- 279 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase WNK1
- EC
- 2.7.11.1
- UniProt
- Q9JIH7
- Ligands
- MU7
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase WNK1 (EC 2.7.11.1) | protein | 279 | 37% helix, 20% strand | Q9JIH7 |
Ligands and binding sites
- MU7 · N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl) ethyl]-2-iodobenzamide · ligand · chains A
- GOL · Glycerol · additive · 4 copies · chains A
- ACT · Acetate ion · additive · 3 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 | 878 | 0.81 | 0.83 | 94 | MU7, GOL |
| 2 | 76 | 0.32 | 0.75 | 21 | empty |
Compared structures
- 6OL2 · Crystallography of novel WNK1 and WNK3 inhibitors discovered from… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9JIH7 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase WNK1 (Q9JIH7) · a predicted model of the same protein · chain A against A, TM-score 0.91
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 Q9JIH7
- Elsewhere: RCSB PDB 6OL2 · PDBe 6OL2 · UniProt Q9JIH7
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