MolNFT v1 · #172962 · protein
Structure of DYRK1A in complex with compound 53
7AK2 · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Structure of DYRK1A in complex with compound 53”. X-ray diffraction, 2 ligands (RHH, PO4), 8 pockets (best druggability 0.79). MolNFT v1 #172962 on GenesisL1: 3D…
- PDB
- 7AK2
- Type
- protein
- Length
- 669 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
- RHH, PO4
- Pockets
- 8 · best druggability 0.79
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 | 336 | 36% helix, 18% strand | Q13627 |
| B | Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1) | protein | 333 | 35% helix, 18% strand | Q13627 |
Ligands and binding sites
- RHH · 4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 494 | 0.79 | 0.86 | 62 | RHH, PO4 |
| 2 | 287 | 0.70 | 0.84 | 34 | empty |
| 3 | 169 | 0.67 | 0.86 | 24 | RHH |
| 4 | 54 | 0.50 | 0.87 | 15 | empty |
| 5 | 70 | 0.43 | 0.81 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 816 Ų buried · 23 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 7AK2 · PDBe 7AK2 · UniProt Q13627
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