BMRB Entry 51992

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51992

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Title:
Resonance assignments for papain-like protease from Severe Acute Respiratory Syndrome Coronavirus 2
Deposition date:
2023-06-07
Original release date:
2023-07-24
Authors:
Shiraishi, Yutaro; Shimada, Ichio
Citation:

Citation: Shiraishi, Yutaro; Shimada, Ichio. "NMR Characterization of the Papain-like Protease from SARS-CoV-2 Identifies the Conformational Heterogeneity in Its Inhibitor-Binding Site"  J. Am. Chem. Soc. 145, 16669-16677 (2023).
PubMed: 37478405

Assembly members:

Assembly members:
entity_1, polymer, 315 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: SARS-CoV-2   Taxonomy ID: 2697049   Superkingdom: Viruses   Kingdom: not available   Genus/species: Betacoronavirus HCoV-SARS

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET11a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: EVRTIKVFTTVDNINLHTQV VDMSMTYGQQFGPTYLDGAD VTKIKPHNSHEGKTFYVLPN DDTLRVEAFEYYHTTDPSFL GRYMSALNHTKKWKYPQVNG LTSIKWADNNSYLATALLTL QQIELKFNPPALQDAYYRAR AGEAANFCALILAYCNKTVG ELGDVRETMSYLFQHANLDS CKRVLNVVCKTCGQQQTTLK GVEAVMYMGTLSYEQFKKGV QIPCTCGKQATKYLVQQESP FVMMSAPPAQYELKHGTFTC ASEYTGNYQCGHYKHITSKE TLYCIDGALLTKSSEYKGPI TDVFYKENSYTTTIK

Data sets:
Data typeCount
13C chemical shifts335
15N chemical shifts170
1H chemical shifts170

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1PLproC111S1

Entities:

Entity 1, PLproC111S 315 residues - Formula weight is not available

1   GLUVALARGTHRILELYSVALPHETHRTHR
2   VALASPASNILEASNLEUHISTHRGLNVAL
3   VALASPMETSERMETTHRTYRGLYGLNGLN
4   PHEGLYPROTHRTYRLEUASPGLYALAASP
5   VALTHRLYSILELYSPROHISASNSERHIS
6   GLUGLYLYSTHRPHETYRVALLEUPROASN
7   ASPASPTHRLEUARGVALGLUALAPHEGLU
8   TYRTYRHISTHRTHRASPPROSERPHELEU
9   GLYARGTYRMETSERALALEUASNHISTHR
10   LYSLYSTRPLYSTYRPROGLNVALASNGLY
11   LEUTHRSERILELYSTRPALAASPASNASN
12   SERTYRLEUALATHRALALEULEUTHRLEU
13   GLNGLNILEGLULEULYSPHEASNPROPRO
14   ALALEUGLNASPALATYRTYRARGALAARG
15   ALAGLYGLUALAALAASNPHECYSALALEU
16   ILELEUALATYRCYSASNLYSTHRVALGLY
17   GLULEUGLYASPVALARGGLUTHRMETSER
18   TYRLEUPHEGLNHISALAASNLEUASPSER
19   CYSLYSARGVALLEUASNVALVALCYSLYS
20   THRCYSGLYGLNGLNGLNTHRTHRLEULYS
21   GLYVALGLUALAVALMETTYRMETGLYTHR
22   LEUSERTYRGLUGLNPHELYSLYSGLYVAL
23   GLNILEPROCYSTHRCYSGLYLYSGLNALA
24   THRLYSTYRLEUVALGLNGLNGLUSERPRO
25   PHEVALMETMETSERALAPROPROALAGLN
26   TYRGLULEULYSHISGLYTHRPHETHRCYS
27   ALASERGLUTYRTHRGLYASNTYRGLNCYS
28   GLYHISTYRLYSHISILETHRSERLYSGLU
29   THRLEUTYRCYSILEASPGLYALALEULEU
30   THRLYSSERSERGLUTYRLYSGLYPROILE
31   THRASPVALPHETYRLYSGLUASNSERTYR
32   THRTHRTHRILELYS

Samples:

sample_1: papain-like protease from Severe Acute Respiratory Syndrome Coronavirus 2, C111S mutant, [U-13C; U-15N; U-2H], 0.4 mM; sodium phosphate 20 mM; TCEP 1 mM

sample_conditions_1: pH: 6.8; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1

Software:

TOPSPIN - collection

NMRFAM-SPARKY - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCEIII 900 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks