6Y2F

Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b)

This is a large structure.

Summary for 6Y2F

DescriptorSARS-CoV-2 (2019-nCoV) main protease, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate, ... (4 entities in total)
Functional Keywordsnovel coronavirus, alpha-ketoamide, antiviral, drug design, viral protein
Biological sourceSevere acute respiratory syndrome coronavirus 2
Total number of polymer chains1
Total molecular weight34499.37
Authors
Zhang, L.,Lin, D.,Sun, X.,Hilgenfeld, R. (deposition date: 2020-02-15, release date: 2020-03-04, Last modification date: 2020-04-01)
Primary citation
Zhang, L.,Lin, D.,Sun, X.,Curth, U.,Drosten, C.,Sauerhering, L.,Becker, S.,Rox, K.,Hilgenfeld, R.
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 2020
PubMed: 32198291 (PDB entries with the same primary citation)
DOI: 10.1126/science.abb3405
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.95 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2213 0.3% 3.8% 5.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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