MolNFT v1 · #135690 · protein
Discovery of mli-2, an orally available and selective LRRK2 inhibitor that reduces brain kinase activity
5U6I · Mitogen-activated protein kinase 1: “Discovery of mli-2, an orally available and selective LRRK2 inhibitor that reduces brain kinase activity”. X-ray diffraction, 2 ligands (81Y, SO4), 4 pockets (best druggability 0.61). MolNFT v1…
- PDB
- 5U6I
- Type
- protein
- Length
- 339 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 1
- EC
- 2.7.11.24
- UniProt
- P63086
- Ligands
- 81Y, SO4
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 339 | 41% helix, 14% strand | P63086 |
Ligands and binding sites
- 81Y · 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl) oxy]-1H-indazole · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · 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 | 184 | 0.61 | 0.83 | 27 | 81Y |
| 2 | 115 | 0.49 | 0.80 | 19 | empty |
| 3 | 122 | 0.49 | 0.79 | 26 | empty |
| 4 | 78 | 0.37 | 0.77 | 18 | SO4 |
Compared structures
- 5U6I · Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain… · the same entry in another collection · chain A against A, TM-score 1.00
- P63086 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 1 (P63086) · 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 P63086
- Elsewhere: RCSB PDB 5U6I · PDBe 5U6I · UniProt P63086
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