6ZB6
Crystal structure of Lolium rigidum GSTF in complex with S-(p-nitrobenzyl) glutathione
Summary for 6ZB6
| Entry DOI | 10.2210/pdb6zb6/pdb |
| Descriptor | Glutathione transferase, S-(P-NITROBENZYL)GLUTATHIONE, GLYCEROL, ... (6 entities in total) |
| Functional Keywords | glutathione, detoxification, xenobiotics, herbcide resistance, stress, transferase |
| Biological source | Lolium rigidum |
| Total number of polymer chains | 6 |
| Total formula weight | 159269.16 |
| Authors | Papageorgiou, A.C.,Poudel, N. (deposition date: 2020-06-07, release date: 2020-12-09, Last modification date: 2024-01-24) |
| Primary citation | Georgakis, N.,Poudel, N.,Vlachakis, D.,Papageorgiou, A.C.,Labrou, N.E. Phi class glutathione transferases as molecular targets towards multiple-herbicide resistance: Inhibition analysis and pharmacophore design. Plant Physiol Biochem., 158:342-352, 2021 Cited by PubMed Abstract: Multiple-herbicide resistance (MHR) is a global threat to weed control in cereal crops. MHR weeds express a specific phi class glutathione transferase (MHR-GSTF) that confers resistance against multiple herbicides and therefore represents a promising target against MHR weeds. Kinetics inhibition analysis of MHR-GSTFs from grass weeds Lolium rigidum (LrGSTF) Alopecurus myosuroides (AmGSTF) and crops Hordeum vulgare (HvGSTF) and Triticum aestivum (TaGSTF) allowed the identification of the acetanilide herbicide butachlor as a potent and selective inhibitor towards MHR-GSTFs. Also, butachlor is a stronger inhibitor for LrGSTF and AmGSTF compared to HvGSTF and TaGSTF from crops. The crystal structure of LrGSTF was determined at 1.90 Å resolution in complex with the inhibitor S-(4-nitrobenzyl)glutathione. A specific 3D pharmacophore targeting the MHR-GSTFs was designed and used to identify structural elements important for potent and selective inhibition. Structural analysis of GSTFs revealed a decisive role of conserved Tyr118 in ligand binding and pharmacophore design. Its positioning is dependent on an outer patch of adjacent residues that span from position 132 to 134 which are similar for both LrGSTF and AmGSTF but different in HvGSTF and TaGSTF. The results presented here provide new knowledge that may be adopted to cope with MHR weeds. PubMed: 33257232DOI: 10.1016/j.plaphy.2020.11.018 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
Download full validation report
