MolNFT v1 · #150156 · protein
Crystal structure of JAK3 in complex with compound 20 (FM484)
6GLB · Tyrosine-protein kinase JAK3: “Crystal structure of JAK3 in complex with compound 20 (FM484)”. X-ray diffraction, 2 ligands (F48, PHU), 5 pockets (best druggability 0.80). MolNFT v1 #150156 on GenesisL1: 3D structure, binding sites…
- PDB
- 6GLB
- Type
- protein
- Length
- 576 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK3
- EC
- 2.7.10.2
- UniProt
- P52333
- Ligands
- F48, PHU
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 288 | 44% helix, 19% strand | P52333 |
Ligands and binding sites
- F48 · 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2, 6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile · ligand · 2 copies · chains A, B
- PHU · 1-phenylurea · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 939 | 0.80 | 0.82 | 91 | F48 |
| 2 | 67 | 0.75 | 0.99 | 17 | PHU |
| 3 | 68 | 0.75 | 0.98 | 16 | PHU |
| 4 | 593 | 0.72 | 0.80 | 73 | F48 |
| 5 | 84 | 0.43 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 765 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6GLB · Crystal structure of JAK3 in complex with Compound 20 (FM484) · the same entry in another collection · chain A against A, TM-score 1.00
- P52333 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK3 (P52333) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P52333
- Elsewhere: RCSB PDB 6GLB · PDBe 6GLB · UniProt P52333
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.