MolNFT v1 · #138307 · protein

Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model

5WEV · Tyrosine-protein kinase JAK2: “Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that…”. X-ray diffraction, 1 ligand (9ZS), 2 pockets (best druggability 0.65). MolNFT v1 #138307 on…

PDB: 5WEV
Type: protein
Length: 295 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: 9ZS
Pockets: 2 · best druggability 0.65

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	295	44% helix, 18% strand	O60674

Ligands and binding sites

9ZS · N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	439	0.65	0.78	50	9ZS
2	73	0.31	0.74	17	empty

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

5WEV · Identification of an imidazopyridine scaffold to generate potent and selective TYK2… · 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 5WEV · PDBe 5WEV · UniProt O60674

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