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TitlePanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
Journal, issue, pagesTo Be Published
Publish dateMay 15, 2020 (structure data deposition date)
AuthorsFearon, D. / Owen, C.D. / Douangamath, A. / Lukacik, P. / Powell, A.J. / Strain-Damerell, C.M. / Resnick, E. / Krojer, T. / Gehrtz, P. / Wild, C. ...Fearon, D. / Owen, C.D. / Douangamath, A. / Lukacik, P. / Powell, A.J. / Strain-Damerell, C.M. / Resnick, E. / Krojer, T. / Gehrtz, P. / Wild, C. / Aimon, A. / Brandao-Neto, J. / Carbery, A. / Dunnett, L. / Skyner, R. / Snee, M. / London, N. / Walsh, M.A. / von Delft, F.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.34 - 2.22 Å
Structure data

PDB-5rgt:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540)
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-5rgu:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562)
Method: X-RAY DIFFRACTION / Resolution: 2.108 Å

PDB-5rgv:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563)
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5rgw:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569)
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5rgx:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5rgy:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581)
Method: X-RAY DIFFRACTION / Resolution: 1.976 Å

PDB-5rgz:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1343543528 (Mpro-x2600)
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5rh0:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608)
Method: X-RAY DIFFRACTION / Resolution: 1.916 Å

PDB-5rh1:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643)
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5rh2:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646)
Method: X-RAY DIFFRACTION / Resolution: 1.827 Å

PDB-5rh3:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5rh4:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659)
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-5rh5:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694)
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5rh6:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5rh7:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705)
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-5rh8:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764)
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5rh9:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776)
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-5rha:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z147647874 (Mpro-x2779)
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-UHS:
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide

ChemComp-HOH:
WATER

ChemComp-UGD:
N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

ChemComp-UGG:
2-(isoquinolin-4-yl)-N-phenylacetamide

ChemComp-UGM:
2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide

ChemComp-UGP:
2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide

ChemComp-UGS:
N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide

ChemComp-UH1:
2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide

ChemComp-UH4:
N-(5-methylthiophen-2-yl)-N'-pyridin-3-ylurea

ChemComp-UGV:
2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide

ChemComp-UH7:
2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide

ChemComp-UHA:
(2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide

ChemComp-UHG:
(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid

ChemComp-UHV:
N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ChemComp-UHY:
N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide

ChemComp-UJ1:
N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ChemComp-UHM:
2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide

ChemComp-UJ4:
N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ChemComp-T8M:
1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE INHIBITOR / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / HYDROLASE-HYDROLASE INHIBITOR complex

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