Crystal structure of unlinked NS2B-NS3 protease from zika virus in complex with inhibitor mi-2110

Structure

x-ray diffraction · 2 distinct chains · 4% helix, 47% strand (DSSP).

Ligands and binding sites

• O7N · 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7, 14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine · ligand · chains A, B
• SO4 · Sulfate ion · ion · chains A, B
• GOL · Glycerol · additive · chains B

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1966 Ų buried · 34 hydrogen bonds · protein-protein

Compared structures

• 6Y3B · Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with 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 H8XX12
• Elsewhere: RCSB PDB 6Y3B · PDBe 6Y3B · UniProt H8XX12