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Structure paper

TitleFragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Journal, issue, pagesActa Crystallogr D Struct Biol, Vol. 80, Page 123-136, Year 2024
Publish dateNov 14, 2023 (structure data deposition date)
AuthorsHuang, C.Y. / Metz, A. / Lange, R. / Artico, N. / Potot, C. / Hazemann, J. / Muller, M. / Dos Santos, M. / Chambovey, A. / Ritz, D. ...Huang, C.Y. / Metz, A. / Lange, R. / Artico, N. / Potot, C. / Hazemann, J. / Muller, M. / Dos Santos, M. / Chambovey, A. / Ritz, D. / Eris, D. / Meyer, S. / Bourquin, G. / Sharpe, M. / Mac Sweeney, A.
External linksActa Crystallogr D Struct Biol / PubMed:38289714
MethodsX-ray diffraction
Resolution1.47 - 1.92 Å
Structure data

PDB-7gre:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-1
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-7grf:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-2
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-7grg:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-3
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-7grh:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-4
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-7gri:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-5
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7grj:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-6
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7grk:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-7
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7grl:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-8
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-7grm:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-9
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7grn:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-10
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-7gro:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-11
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7grp:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-12
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-7grq:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-13
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-7grr:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-14
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-7grs:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-15
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-7grt:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-16
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-7gru:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-17
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-7grv:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-18
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-7grw:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-19
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-7grx:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-20
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7gry:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-21
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-7grz:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-22
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7gs0:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-23
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-7gs1:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-24
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-7gs2:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-25
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-7gs3:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-26
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-7gs4:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-27
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7gs5:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-28
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-7gs6:
Crystal structure of SARS-CoV-2 main protease in complex with cpd-29
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

Chemicals


ChemComp, No image

ChemComp-XWH:
Unknown entry

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

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-XWZ:
Unknown entry


ChemComp, No image

ChemComp-Y2C:
Unknown entry


ChemComp, No image

ChemComp-Y25:
Unknown entry


ChemComp, No image

ChemComp-Y1R:
Unknown entry


ChemComp, No image

ChemComp-Y1L:
Unknown entry


ChemComp, No image

ChemComp-Y1H:
Unknown entry


ChemComp, No image

ChemComp-Y1C:
Unknown entry

ChemComp-ZHA:
~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide


ChemComp, No image

ChemComp-Y0W:
Unknown entry


ChemComp, No image

ChemComp-Y3N:
Unknown entry

ChemComp-VXQ:
1-(2,3-dihydro-1-benzofuran-5-yl)methanamine


ChemComp, No image

ChemComp-Y0S:
Unknown entry


ChemComp, No image

ChemComp-Y0O:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-MG:
Unknown entry

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


ChemComp, No image

ChemComp-Y0L:
Unknown entry


ChemComp, No image

ChemComp-Y0H:
Unknown entry


ChemComp, No image

ChemComp-Y0C:
Unknown entry


ChemComp, No image

ChemComp-XZX:
Unknown entry


ChemComp, No image

ChemComp-XZT:
Unknown entry


ChemComp, No image

ChemComp-XZO:
Unknown entry


ChemComp, No image

ChemComp-XZI:
Unknown entry

ChemComp-PO4:
PHOSPHATE ION


ChemComp, No image

ChemComp-XZE:
Unknown entry

ChemComp-GT7:
2-cyano-~{N}-cyclohexyl-ethanamide

ChemComp-5F8:
3-(pyridin-3-yl)benzoic acid

ChemComp-JAH:
(6-phenylpyridin-3-yl)methanamine


ChemComp, No image

ChemComp-XZ6:
Unknown entry

ChemComp-0TI:
(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one


ChemComp, No image

ChemComp-XXN:
Unknown entry

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Protease / SARS-CoV-2

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