6VLU

Factor XIa in complex with compound 7

6VLU の概要

• エントリーDOI: 10.2210/pdb6vlu/pdb
• 分子名称: Coagulation factor XIa light chain, CITRIC ACID, N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide, ... (4 entities in total)
• 機能のキーワード: hydrolase, serine protease, coagulation factor, hydrolase-hydrolase inhibitor complex, blood clotting
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 27550.23

構造登録者

Lesburg, C.A.,Fradera, X. (登録日: 2020-01-27, 公開日: 2020-05-06, 最終更新日: 2024-11-20)

主引用文献

Yan, X.C.,Sanders, J.M.,Gao, Y.D.,Tudor, M.,Haidle, A.M.,Klein, D.J.,Converso, A.,Lesburg, C.A.,Zang, Y.,Wood, H.B.
Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60:4144-4152, 2020

PubMed Abstract: Two orthogonal approaches for hit identification in drug discovery are large-scale and screening. In recent years, due to the emergence of new targets and a rapid increase in the size of the readily synthesizable chemical space, there is a growing emphasis on the integration of the two techniques to improve the hit finding efficiency. Here, we highlight three examples of drug discovery projects at Merck & Co., Inc., Kenilworth, NJ, USA in which different virtual screening (VS) techniques, each specifically tailored to leverage knowledge available for the target, were utilized to augment the selection of high-quality chemical matter for assays and to enhance the diversity and tractability of hits. Central to success is a fully integrated workflow combining and experimental expertise at every stage of the hit identification process. We advocate that workflows encompassing VS as part of an integrated hit finding plan should be widely adopted to accelerate hit identification and foster cross-functional collaborations in modern drug discovery.

PubMed: 32309939
DOI: 10.1021/acs.jcim.0c00113

実験手法

X-RAY DIFFRACTION (1.6 Å)