MolNFT v1 · #126232 · protein
Crystal structure of JAK3 in complex with compound 4 (FM381)
5LWM · Tyrosine-protein kinase JAK3: “Crystal structure of JAK3 in complex with compound 4 (FM381)”. X-ray diffraction, 2 ligands (79T, PHU), 2 pockets (best druggability 0.76). MolNFT v1 #126232 on GenesisL1: 3D structure, binding sites…
- PDB
- 5LWM
- Type
- protein
- Length
- 290 residues
- Chains
- 1
- 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
- 79T, PHU
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 290 | 44% helix, 21% strand | P52333 |
Ligands and binding sites
- 79T · 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide · ligand · chains A
- PHU · 1-phenylurea · ligand · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 75 | 0.76 | 0.99 | 17 | PHU |
| 2 | 663 | 0.72 | 0.79 | 66 | 79T, EDO |
Compared structures
- 5LWM · Crystal structure of JAK3 in complex with Compound 4 (FM381) · 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 5LWM · PDBe 5LWM · UniProt P52333
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