Research workbench
Crystal structure of JAK3 in complex with compound 11 (FM481)
Analyse Crystal structure of JAK3 in complex with compound 11 (FM481) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GLA
- Type
- protein
- Length
- 574 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
- F4B, PHU
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 288 | 44% helix, 19% strand | P52333 |
| B | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 286 | 43% helix, 20% strand | P52333 |
Ligands and binding sites
- F4B · (~{E})-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]prop-2-enenitrile · ligand · 2 copies · chains A, B
- PHU · 1-phenylurea · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 71 | 0.75 | 0.98 | 18 | PHU |
| 2 | 71 | 0.75 | 0.98 | 17 | PHU |
| 3 | 615 | 0.72 | 0.80 | 67 | F4B, EDO |
| 4 | 592 | 0.72 | 0.80 | 64 | F4B, EDO |
| 5 | 453 | 0.67 | 0.79 | 51 | empty |
Interfaces
1 interface between chains.
- A–B · 368 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6GLA · Crystal structure of JAK3 in complex with Compound 11 (FM481) · 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 B 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 6GLA · PDBe 6GLA · UniProt P52333
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