MolNFT v1 · #172945 · protein
Structure of DYRK1A in complex with compound 16
7AJ7 · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Structure of DYRK1A in complex with compound 16”. X-ray diffraction, 2 ligands (RHT, CL), 3 pockets (best druggability 0.65). MolNFT v1 #172945 on GenesisL1: 3D…
- PDB
- 7AJ7
- Type
- protein
- Length
- 329 residues
- Chains
- 1
- 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
- RHT, CL
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 38% 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 | 329 | 38% helix, 18% strand | Q13627 |
Ligands and binding sites
- RHT · 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine · ligand · chains A
- CL · Chloride ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 206 | 0.65 | 0.84 | 25 | RHT |
| 2 | 123 | 0.41 | 0.76 | 24 | CL |
| 3 | 78 | 0.40 | 0.78 | 17 | empty |
Modifications
Observed in the structure: 1 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 7AJ7 · PDBe 7AJ7 · UniProt Q13627
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