Glutathione-S-transferase glig in complex with CYCLO[L-phe-L-ser]-bis- glutathione-adduct

Structure

x-ray diffraction · 3 distinct chains · 50% helix, 9% strand (DSSP).

Ligands and binding sites

• U8B · (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid · ligand · 6 copies · chains A, B, C, D, E, F
• EDO · 1,2-ethanediol · additive · 3 copies · chains B, D, E
• ACT · Acetate ion · additive · chains A, B

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

Pockets

18 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• C–D · 2246 Ų buried · 41 hydrogen bonds · protein-protein
• E–F · 2222 Ų buried · 41 hydrogen bonds · protein-protein
• A–B · 2217 Ų buried · 41 hydrogen bonds · protein-protein
• B–C · 561 Ų buried · 6 hydrogen bonds · protein-protein
• D–E · 515 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 7NC6 · Glutathione-S-transferase GliG in complex with cyclo[L-Phe-L-Ser]-bis-glutathione-adduct · 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 B0Y813
• Elsewhere: RCSB PDB 7NC6 · PDBe 7NC6 · UniProt B0Y813