8FG8
Catalytic domain of GtfB in complex with inhibitor 2-[(2,4,5-Trihydroxyphenyl)methylidene]-1-benzofuran-3-one
Summary for 8FG8
| Entry DOI | 10.2210/pdb8fg8/pdb |
| Descriptor | Glucosyltransferase-I, CALCIUM ION, (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one, ... (6 entities in total) |
| Functional Keywords | gtfb, gtf-i, catalytic domain, inhibitor, transferase-inhibitor complex, transferase/inhibitor |
| Biological source | Streptococcus mutans |
| Total number of polymer chains | 2 |
| Total formula weight | 198405.67 |
| Authors | Schormann, N.,Deivanayagam, C.,Velu, S. (deposition date: 2022-12-12, release date: 2023-06-14, Last modification date: 2023-10-25) |
| Primary citation | Ahirwar, P.,Kozlovskaya, V.,Nijampatnam, B.,Rojas, E.M.,Pukkanasut, P.,Inman, D.,Dolmat, M.,Law, A.C.,Schormann, N.,Deivanayagam, C.,Harber, G.J.,Michalek, S.M.,Wu, H.,Kharlampieva, E.,Velu, S.E. Hydrogel-Encapsulated Biofilm Inhibitors Abrogate the Cariogenic Activity of Streptococcus mutans . J.Med.Chem., 66:7909-7925, 2023 Cited by PubMed Abstract: We designed and synthesized analogues of a previously identified biofilm inhibitor to improve solubility, retain inhibitory activities, and to facilitate encapsulation into pH-responsive hydrogel microparticles. The optimized lead compound showed improved solubility of 120.09 μg/mL, inhibited biofilm with an IC value of 6.42 μM, and did not affect the growth of oral commensal species up to a 15-fold higher concentration. The cocrystal structure of with GtfB catalytic domain determined at 2.35 Å resolution revealed its active site interactions. The ability of to inhibit Gtfs and to reduce glucan production has been demonstrated. The hydrogel-encapsulated biofilm inhibitor (), generated by encapsulating in hydrogel, selectively inhibited biofilms like . Treatment of -infected rats with or resulted in a significant reduction in buccal, sulcal, and proximal dental caries compared to untreated, infected rats. PubMed: 37285134DOI: 10.1021/acs.jmedchem.3c00272 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.35 Å) |
Structure validation
Download full validation report
