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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScAgGe by Materials Project

ScAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.06 Å) and four longer (3.25 Å) Sc–Ag bond lengths. There are one shorter (2.90 Å) and four longer (2.91 Å) Sc–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.05 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Identification of KLHL12 Ligands Using Fragment-Based Methods

Targeted protein degradation can be induced by recruiting a protein of interest to an E3 ligase, resulting in its ubiquitination and subsequent proteasome-mediated degradation. However, only a small number of E3 ligases have been utilized for degradation. Expansion of the repertoire of useful E3 ligases via the identification of ligands to those ligases could broaden the scope and applicability of the degradation paradigm. We have identified KLHL12 as an E3 ligase with higher expression in cancer over normal tissues. We report here the use of NMR-based screening to identify fragments that bind to KLHL12, and X-ray structures of a fragment hit bound to KLHL12. Using this structural information, we optimized the hits, leading to the first reported small molecules that bind to KLHL12 with submicromolar affinity. Derivatives of these compounds may be useful for the construction of PROTACs to selectively degrade protein targets in tumors while sparing normal cells.

Amines↗