| Title: |
High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction—A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1 |
| Authors: |
Ma, Shumeng; Mykhaylyk, Vitaliy; Bowler, Matthew W; Pinotsis, Nikos; Kozielski, Frank |
| Source: |
International Journal of Molecular Sciences , 24 (13) , Article 11197. (2023) |
| Publisher Information: |
MDPI AG |
| Publication Year: |
2023 |
| Collection: |
University College London: UCL Discovery |
| Subject Terms: |
SARS-CoV-2; COVID-19; non-structural proteins; nsp1; tunable wavelength; fragment orientation; anomalous difference Fourier map |
| Description: |
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 exploitation to improve affinity of these ligands. Significantly less is even known about multiple binding orientations for fragments ( |
| Document Type: |
article in journal/newspaper |
| File Description: |
text |
| Language: |
English |
| Relation: |
https://discovery.ucl.ac.uk/id/eprint/10173847/ |
| Availability: |
https://discovery.ucl.ac.uk/id/eprint/10173847/1/ijms-24-11197.pdf; https://discovery.ucl.ac.uk/id/eprint/10173847/ |
| Rights: |
open |
| Accession Number: |
edsbas.C10F16EF |
| Database: |
BASE |