Virtual Screening and X‑ray Crystallography Identify Non-Substrate Analog Inhibitors of Flavin-Dependent Thymidylate Synthase
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https://figshare.com/articles/dataset/Virtual_Screening_and_X_ray_Crystallography_Identify_Non-Substrate_Analog_Inhibitors_of_Flavin-Dependent_Thymidylate_Synthase/3969468
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资源简介：
Thymidylate
synthase X (ThyX) represents an attractive target for tuberculosis
drug discovery. Herein, we selected 16 compounds through a virtual
screening approach. We solved the first X-ray crystal structure of Thermatoga maritima (Tm) ThyX in complex with a nonsubstrate
analog inhibitor. Given the active site similarities between Mycobacterium tuberculosis ThyX (Mtb-ThyX)
and Tm-ThyX, our crystal structure paves the way for a structure-based
design of novel antimycobacterial compounds. The 1H-imidazo[4,5-d]pyridazine was identified as
scaffold for the development of Mtb-ThyX inhibitors.
创建时间：
2016-10-07
