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Structure paper

TitleExploring Possible Drug-Resistant Variants of SARS-CoV-2 Main Protease (Mpro) with Noncovalent Preclinical Candidate, Mpro61
Journal, issue, pagesAcs Bio Med Chem Au, Year 2025
Publish dateMay 3, 2024 (structure data deposition date)
AuthorsKenneson, J.R. / Papini, C. / Tang, S. / Huynh, K. / Zhang, C.H. / Jorgensen, W.L. / Anderson, K.S.
External linksAcs Bio Med Chem Au / Search PubMed
MethodsX-ray diffraction
Resolution1.3 - 2.78 Å
Structure data

PDB-9bnt:
Crystal Structure of T21I SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-9bnu:
Crystal Structure of T190I SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-9bnv:
Crystal Structure of A173V SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-9bnw:
Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-9bnx:
Crystal Structure of L50F SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-9bny:
Crystal Structure of E166V/L50F SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-9bnz:
Crystal Structure of E166V SARS-CoV-2 Main Protease
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-9bo0:
Crystal Structure of T21I SARS-CoV-2 Main Protease in Complex with Compound Mpro61
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-9bo1:
Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with Compound Mpro61
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-9bo2:
Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease in Complex with Compound Mpro61
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-9bo3:
Crystal Structure of E166V SARS-CoV-2 Main Protease in Complex with Compound Mpro61
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

PDB-9bo4:
Crystal Structure of T21I SARS-CoV-2 Main Protease in Complex with Nirmatrelvir
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-9bo5:
Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with Nirmatrelvir
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-9bo6:
Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease in Complex with Nirmatrelvir
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-9bo7:
Crystal Structure of L50F SARS-CoV-2 Main Protease in Complex with Nirmatrelvir
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-9bo8:
Crystal Structure of T21I SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-9bo9:
Crystal Structure of T190I SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-9boa:
Crystal Structure of A173V SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-9bob:
Crystal Structure of A173V/L50F SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-9boc:
Crystal Structure of L50F SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-9bod:
Crystal Structure of E166V/L50F SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-9boe:
Crystal Structure of E166V SARS-CoV-2 Main Protease in Complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-9cdk:
SARS-CoV-2 Mpro A173V mutant in complex with small molecule inhibitor Mpro61
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-9cdl:
SARS-CoV-2 Mpro E166V/L50F double mutant in complex with small molecule inhibitor Mpro61
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-9cdm:
SARS-CoV-2 Mpro L50F mutant in complex with small molecule inhibitor Mpro61
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-XEK:
Unknown entry

ChemComp-4WI:
(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide / medication, antivirus, protease inhibitor*YM

ChemComp-UED:
N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

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

ChemComp-CL:
Unknown entry

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Hydrolase / SARS-CoV-2 / Mpro / 3CL / main protease / inhibitor / small molecule / Mpro61 / drug resistant mutant / E166V / L50F / antiviral / mutant / small molecule inhibitor

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