MolNFT v1 · #155913 · protein
A natural inhibitor of DYRK1A for treatment of diabetes mellitus
6LN1 · Dual specificity tyrosine-phosphorylation-regulated kinase…: “A natural inhibitor of DYRK1A for treatment of diabetes mellitus”. X-ray diffraction, 1 ligand (EKU), 6 pockets (best druggability 0.81). MolNFT v1 #155913 on GenesisL1…
- PDB
- 6LN1
- Type
- protein
- Length
- 673 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- EC
- 2.7.12.1
- UniProt
- Q13627
- Ligands
- EKU
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1) | protein | 342 | 35% helix, 18% strand | Q13627 |
| B | Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1) | protein | 331 | 35% helix, 18% strand | Q13627 |
Ligands and binding sites
- EKU · 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1155 | 0.81 | 0.82 | 82 | empty |
| 2 | 346 | 0.72 | 0.84 | 42 | EKU |
| 3 | 371 | 0.71 | 0.83 | 43 | EKU |
| 4 | 67 | 0.41 | 0.80 | 19 | empty |
| 5 | 58 | 0.34 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 839 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
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 Q13627
- Elsewhere: RCSB PDB 6LN1 · PDBe 6LN1 · UniProt Q13627
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