MolNFT v1 · #172954 · protein
Structure of DYRK1A in complex with compound 33
7AJS · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Structure of DYRK1A in complex with compound 33”. X-ray diffraction, 1 ligand (RKH), 7 pockets (best druggability 0.81). MolNFT v1 #172954 on GenesisL1: 3D structure…
- PDB
- 7AJS
- Type
- protein
- Length
- 670 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
- RKH
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 36% 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 | 337 | 36% helix, 18% strand | Q13627 |
| B | Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1) | protein | 333 | 36% helix, 18% strand | Q13627 |
Ligands and binding sites
- RKH · 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 763 | 0.81 | 0.84 | 95 | GOL, RKH, DMS |
| 2 | 190 | 0.68 | 0.86 | 21 | RKH |
| 3 | 82 | 0.44 | 0.80 | 19 | empty |
| 4 | 67 | 0.40 | 0.79 | 18 | empty |
| 5 | 80 | 0.40 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 924 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 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 7AJS · PDBe 7AJS · UniProt Q13627
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.