7Z25

TRYPSIN (BOVINE) COMPLEXED WITH compound 12

7Z25 の概要

• エントリーDOI: 10.2210/pdb7z25/pdb
• 分子名称: Serine protease 1, DIMETHYL SULFOXIDE, CALCIUM ION, ... (5 entities in total)
• 機能のキーワード: trypsin, fragment complex, fluorine containing small molecule inhibitor, hydrolase
• 由来する生物種: Bos taurus (cattle)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 23948.03

構造登録者

Schiering, N.,Dalvit, C.,Vulpetti, A. (登録日: 2022-02-25, 公開日: 2022-05-25, 最終更新日: 2026-03-04)

主引用文献

Vulpetti, A.,Lingel, A.,Dalvit, C.,Schiering, N.,Oberer, L.,Henry, C.,Lu, Y.
Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Chemmedchem, 17:e202200163-e202200163, 2022

PubMed Abstract: Ligand-based F NMR screening is a highly effective and well-established hit-finding approach. The high sensitivity to protein binding makes it particularly suitable for fragment screening. Different criteria can be considered for generating fluorinated fragment libraries. One common strategy is to assemble a large, diverse, well-designed and characterized fragment library which is screened in mixtures, generated based on experimental F NMR chemical shifts. Here, we introduce a complementary knowledge-based F NMR screening approach, named Focused screening, enabling the efficient screening of putative active molecules selected by computational hit finding methodologies, in mixtures assembled and on-the-fly deconvoluted based on predicted F NMR chemical shifts. In this study, we developed a novel approach, named LEFshift, for F NMR chemical shift prediction using rooted topological fluorine torsion fingerprints in combination with a random forest machine learning method. A demonstration of this approach to a real test case is reported.

PubMed: 35475323
DOI: 10.1002/cmdc.202200163

実験手法

X-RAY DIFFRACTION (1.35 Å)