| Structural highlights
5oic is a 1 chain structure with sequence from Myctu. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
| | Ligands: | , , |
| Gene: | inhA, Rv1484, MTCY277.05 (MYCTU) |
| Activity: | [acyl-carrier-protein_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number 1.3.1.9 |
| Resources: | FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT |
Publication Abstract from PubMed
Our findings reported herein, provide support for the benefits of including functional group complexity (FGC) within fragments when screening against protein targets such as Mycobacterium tuberculosis InhA. We show that InhA fragment actives with FGC maintained their binding pose during elaboration. Furthermore, weak fragment hits with functional group handles also allowed for facile fragment elaboration to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimization.
Screening of a novel fragment library with functional complexity against Mycobacterium tuberculosis InhA.,Prati F, Zuccotto F, Fletcher D, Convery MA, Fernandez-Menendez R, Bates R, Encinas L, Zeng J, Chung CW, De Dios Anton P, Mendoza-Losana A, Mackenzie C, Green SR, Huggett M, Barros D, Wyatt PG, Ray PC ChemMedChem. 2018 Feb 5. doi: 10.1002/cmdc.201700774. PMID:29399991[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
- ↑ Prati F, Zuccotto F, Fletcher D, Convery MA, Fernandez-Menendez R, Bates R, Encinas L, Zeng J, Chung CW, De Dios Anton P, Mendoza-Losana A, Mackenzie C, Green SR, Huggett M, Barros D, Wyatt PG, Ray PC. Screening of a novel fragment library with functional complexity against Mycobacterium tuberculosis InhA. ChemMedChem. 2018 Feb 5. doi: 10.1002/cmdc.201700774. PMID:29399991 doi:http://dx.doi.org/10.1002/cmdc.201700774
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