MolNFT v1 · #111523 · protein

Discovery of vx-509 (decernotinib): a potent and selective janus kinase (JAK) 3 inhibitor for the treatment of autoimmune disease

4YTC · Tyrosine-protein kinase JAK2: “Discovery of vx-509 (decernotinib): a potent and selective janus kinase (JAK) 3 inhibitor for the treatment…”. X-ray diffraction, 1 ligand (4HW), 3 pockets (best druggability 0.71). MolNFT v1 #111523…

PDB: 4YTC
Type: protein
Length: 286 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase JAK2
EC: 2.7.10.2
UniProt: O60674
Ligands: 4HW
Pockets: 3 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	286	45% helix, 18% strand	O60674

Ligands and binding sites

4HW · N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	573	0.71	0.79	54	4HW
2	62	0.36	0.78	19	empty
3	61	0.28	0.73	18	empty

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

4YTC · Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00

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 O60674
Elsewhere: RCSB PDB 4YTC · PDBe 4YTC · UniProt O60674

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.