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TitleHigh-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Journal, issue, pagesInt J Mol Sci, Vol. 24, Year 2023
Publish dateMar 8, 2023 (structure data deposition date)
AuthorsMa, S. / Mykhaylyk, V. / Bowler, M.W. / Pinotsis, N. / Kozielski, F.
External linksInt J Mol Sci / PubMed:37446375
MethodsX-ray diffraction
Resolution1.1 - 1.42 Å
Structure data

PDB-8crf:
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 5E11 refined against anomalous diffraction data
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-8crk:
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-8crm:
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

Chemicals

ChemComp-NT9:
~{N}-methyl-1-(4-thiophen-2-ylphenyl)methanamine

ChemComp-HOH:
WATER

ChemComp-OG3:
(1~{R})-1-(4-chlorophenyl)ethanamine

ChemComp-OF6:
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 / non-structural protein 1 / fragment hit / anomalous diffraction

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