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TitleExploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Journal, issue, pagesBioorg. Med. Chem., Vol. 100, Page 117618-117618, Year 2024
Publish dateOct 9, 2023 (structure data deposition date)
AuthorsBarton, L.S. / Callahan, J.F. / Cantizani, J. / Concha, N.O. / Cotillo Torrejon, I. / Goodwin, N.C. / Joshi-Pangu, A. / Kiesow, T.J. / McAtee, J.J. / Mellinger, M. ...Barton, L.S. / Callahan, J.F. / Cantizani, J. / Concha, N.O. / Cotillo Torrejon, I. / Goodwin, N.C. / Joshi-Pangu, A. / Kiesow, T.J. / McAtee, J.J. / Mellinger, M. / Nixon, C.J. / Padron-Barthe, L. / Patterson, J.R. / Pearson, N.D. / Pouliot, J.J. / Rendina, A.R. / Buitrago Santanilla, A. / Schneck, J.L. / Sanz, O. / Thalji, R.K. / Ward, P. / Williams, S.P. / King, B.W.
External linksBioorg. Med. Chem. / PubMed:38309201
MethodsX-ray diffraction
Resolution1.75 - 2.02 Å
Structure data

PDB-8uho:
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-8uia:
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365097A
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-8uif:
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-8uld:
SARA CoV-2 3C-like protease in complex with GSK3487016A
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals


ChemComp, No image

ChemComp-WTE:
Unknown entry

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-WTV:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

PDB-1ads:
AN UNLIKELY SUGAR SUBSTRATE SITE IN THE 1.65 ANGSTROMS STRUCTURE OF THE HUMAN ALDOSE REDUCTASE HOLOENZYME IMPLICATED IN DIABETIC COMPLICATIONS


ChemComp, No image

ChemComp-WYR:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • severe acute respiratory syndrome coronavirus 2
  • severe acute respiratory syndrome coronavirus
KeywordsHYDROLASE / 3CL protease / SARS / viral protein / SARS CoV-2 / protease / inhibitor

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