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Structure paper

TitleStructural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 603-609, Year 2021
Publish dateApr 29, 2020 (structure data deposition date)
AuthorsNi, X. / Schroder, M. / Olieric, V. / Sharpe, M.E. / Hernandez-Olmos, V. / Proschak, E. / Merk, D. / Knapp, S. / Chaikuad, A.
External linksAcs Med. Chem. Lett. / PubMed:33850605
MethodsX-ray diffraction
Resolution1.55 - 2.5 Å
Structure data

PDB-6ywk:
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6ywl:
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6ywm:
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-7bf3:
Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7bf4:
Crystal structure of SARS-CoV-2 macrodomain in complex with GMP
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7bf5:
Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP)
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7bf6:
Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-MG:
Unknown entry

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM / HEPES

ChemComp-HOH:
WATER / Water

ChemComp-APR:
ADENOSINE-5-DIPHOSPHORIBOSE

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM / MES (buffer)

ChemComp-ADN:
ADENOSINE / Adenosine

ChemComp-5GP:
GUANOSINE-5'-MONOPHOSPHATE / Guanosine monophosphate

ChemComp-A2R:
[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE

ChemComp-U08:
(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile / antivirus*YM / GS-441524

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / NSP3 / macrodomain / ADP-ribose-1"-phosphatase / ADRP / Covid-19 / SARS-COV-2 / Structural Genomics / Structural Genomics Consortium / SGC / ADP-ribose / adenosine / GMP / guanosine monophosphate / ADP-ribose-phosphate / ADPRP / remdesivir / GS-441524

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