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Structure paper

TitleCombining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 60, Page 18231-18239, Year 2021
Publish dateMar 8, 2021 (structure data deposition date)
AuthorsSutanto, F. / Shaabani, S. / Oerlemans, R. / Eris, D. / Patil, P. / Hadian, M. / Wang, M. / Sharpe, M.E. / Groves, M.R. / Domling, A.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:34097796
MethodsX-ray diffraction
Resolution2.065 - 2.85 Å
Structure data

PDB-7nt1:
Crystal structure of SARS CoV2 main protease in complex with FSP007
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-7nt2:
Crystal structure of SARS CoV2 main protease in complex with FSP006
Method: X-RAY DIFFRACTION / Resolution: 2.145 Å

PDB-7nt3:
Crystal structure of SARS CoV2 main protease in complex with FSCU015
Method: X-RAY DIFFRACTION / Resolution: 2.325 Å

PDB-7ntv:
Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map)
Method: X-RAY DIFFRACTION / Resolution: 2.065 Å

PDB-7nuk:
Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map)
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

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

ChemComp-UQW:
[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-URK:
[(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-UQZ:
~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide

ChemComp-US8:
2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide

ChemComp-USH:
2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Protease / Complex / Covalent

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