MolNFT v1 · #62117 · protein

Fragment based discovery of JAK-2 inhibitors

3E63 · Tyrosine-protein kinase JAK2: “Fragment based discovery of JAK-2 inhibitors”. X-ray diffraction, 1 ligand (5B2), 4 pockets (best druggability 0.63). MolNFT v1 #62117 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3E63
Type: protein
Length: 292 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: 5B2
Pockets: 4 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	292	45% helix, 20% strand	O60674

Ligands and binding sites

5B2 · 5-phenyl-1H-indazol-3-amine · ligand · chains A

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	139	0.63	0.86	22	5B2
2	175	0.55	0.80	33	empty
3	55	0.35	0.78	18	empty
4	61	0.27	0.73	17	empty

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

3E63 · Fragment based discovery of JAK-2 inhibitors · 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 3E63 · PDBe 3E63 · UniProt O60674

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