High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction—A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1

High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction—A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1

The identification of multiple simultaneous orientations of small molecule inhibitors binding to a protein target is a common challenge. It has recently been reported that the conformational heterogeneity of ligands is widely underreported in the Protein Data Bank, which is likely to impede optimal...

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Bibliographic Details
Main Authors: Shumeng Ma, Vitaliy Mykhaylyk, Matthew W. Bowler, Nikos Pinotsis, Frank Kozielski
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:International Journal of Molecular Sciences
Subjects:
SARS-CoV-2
COVID-19
non-structural proteins
nsp1
tunable wavelength
fragment orientation
Online Access:https://www.mdpi.com/1422-0067/24/13/11197

Internet

https://www.mdpi.com/1422-0067/24/13/11197

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