BMRB Entry 50262

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50262

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Title:
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
Deposition date:
2020-05-06
Original release date:
2020-06-08
Authors:
Vuong, Wayne; McKay, Ryan; Vederas, John
Citation:

Citation: Vuong, Wayne; Khan, M. Bashir; Fischer, Conrad; Arutyunova, Elena; Lamer, Tess; Shields, Justin; Saffran, Holly; McKay, Ryan; van Belkum, Marco; Joyce, Michael; Young, Howard; Tyrrell, D. Lorne; Vederas, John; Lemieux, M. Joanne. "Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication"  Nat. Commun. 11, 4282-4282 (2020).
PubMed: 32855413

Assembly members:

Assembly members:
N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, non-polymer, 405.488 Da.
SARS-CoV-2 main protease, polymer, 306 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SARS-CoV-2 main protease: SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDVVYCPR HVICTSEDMLNPNYEDLLIR KSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSF LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVRQC SGVTFQ

Data sets:
Data typeCount
13C chemical shifts3
1H chemical shifts3

Time Domain Data

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Inhibitor (GC373) bound1
2Inhibitor (GC373) free form 11
3Inhibitor (GC373) free form 21
4SARS-CoV-2 Mpro2

Entities:

Entity 1, Inhibitor (GC373) bound - C21 H31 N3 O5 - 405.488 Da.

1   UED

Entity 2, SARS-CoV-2 Mpro 306 residues - Formula weight is not available

1   SERGLYPHEARGLYSMETALAPHEPROSER
2   GLYLYSVALGLUGLYCYSMETVALGLNVAL
3   THRCYSGLYTHRTHRTHRLEUASNGLYLEU
4   TRPLEUASPASPVALVALTYRCYSPROARG
5   HISVALILECYSTHRSERGLUASPMETLEU
6   ASNPROASNTYRGLUASPLEULEUILEARG
7   LYSSERASNHISASNPHELEUVALGLNALA
8   GLYASNVALGLNLEUARGVALILEGLYHIS
9   SERMETGLNASNCYSVALLEULYSLEULYS
10   VALASPTHRALAASNPROLYSTHRPROLYS
11   TYRLYSPHEVALARGILEGLNPROGLYGLN
12   THRPHESERVALLEUALACYSTYRASNGLY
13   SERPROSERGLYVALTYRGLNCYSALAMET
14   ARGPROASNPHETHRILELYSGLYSERPHE
15   LEUASNGLYSERCYSGLYSERVALGLYPHE
16   ASNILEASPTYRASPCYSVALSERPHECYS
17   TYRMETHISHISMETGLULEUPROTHRGLY
18   VALHISALAGLYTHRASPLEUGLUGLYASN
19   PHETYRGLYPROPHEVALASPARGGLNTHR
20   ALAGLNALAALAGLYTHRASPTHRTHRILE
21   THRVALASNVALLEUALATRPLEUTYRALA
22   ALAVALILEASNGLYASPARGTRPPHELEU
23   ASNARGPHETHRTHRTHRLEUASNASPPHE
24   ASNLEUVALALAMETLYSTYRASNTYRGLU
25   PROLEUTHRGLNASPHISVALASPILELEU
26   GLYPROLEUSERALAGLNTHRGLYILEALA
27   VALLEUASPMETCYSALASERLEULYSGLU
28   LEULEUGLNASNGLYMETASNGLYARGTHR
29   ILELEUGLYSERALALEULEUGLUASPGLU
30   PHETHRPROPHEASPVALVALARGGLNCYS
31   SERGLYVALTHRPHEGLN

Samples:

sample_1: GC373, [U-100% 13C], 0.0995 mM; SARS-CoV-2 Mpro 2.6 mg/mL; DTT 20 mM; potassium phosphate 50 mM

sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

VNMRj v4.2A, patch 110 - data analysis, data collection

NMR spectrometers:

  • Agilent VNMRS 700 MHz