MolNFT v1 · #142347 · protein
Crystal structure of human DYRK1A in complex with compound 32
6A1G · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Crystal structure of human DYRK1A in complex with compound 32”. X-ray diffraction, 1 ligand (9OL), 8 pockets (best druggability 0.77). MolNFT v1 #142347 on GenesisL1: 3D…
- PDB
- 6A1G
- Type
- protein
- Length
- 676 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
- 9OL
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1) | protein | 338 | 36% helix, 19% strand | Q13627 |
| B | Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1) | protein | 338 | 37% helix, 19% strand | Q13627 |
Ligands and binding sites
- 9OL · 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 814 | 0.77 | 0.80 | 77 | 9OL |
| 2 | 786 | 0.76 | 0.80 | 78 | 9OL |
| 3 | 157 | 0.45 | 0.76 | 26 | empty |
| 4 | 66 | 0.44 | 0.82 | 20 | empty |
| 5 | 91 | 0.42 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1247 Ų buried · 19 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 6A1G · PDBe 6A1G · UniProt Q13627
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