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Structure paper

TitleLigand screen against SARS-CoV-2 NSP3 macrodomain
Journal, issue, pagesTo be published
Publish dateOct 20, 2022 (structure data deposition date)
AuthorsCorrey, G.J. / Fraser, J.S.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1 - 1.15 Å
Structure data

PDB-7fr0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fr1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fr2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fr3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fra:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7frb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7frc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7frd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-8ers:
PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

Chemicals

ChemComp-WW0:
2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide

ChemComp-HOH:
WATER

ChemComp-WWC:
1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide

ChemComp-WWH:
3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide

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

ChemComp-WWN:
2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide

ChemComp-WWT:
2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide

ChemComp-WX6:
(azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone

ChemComp-WXB:
6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

ChemComp-WXF:
(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone

ChemComp-WXK:
N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide

ChemComp-WXO:
6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

ChemComp-WXT:
1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide

ChemComp-WXX:
3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide

ChemComp-WY6:
3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide

ChemComp-WQO:
(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Macrodomain / ADP-ribose / SARS-CoV-2

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