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BMRB Entry 50971

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50971

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Title: MERS-CoV MD ADPr   PubMed: 34686999

Deposition date: 2021-06-11 Original release date: 2021-11-03

Authors: Gallo, Angelo; Charalampous, Periklis; Tsika, Aikaterini; Fourkiotis, Nikolaos; Spyroulias, Georgios

Citation: Tsika, Aikaterini; Fourkiotis, Nikolaos; Charalampous, Periklis; Gallo, Angelo; Spyroulias, Georgios. "NMR study of macro domains (MDs) from betacoronavirus: backbone resonance assignments of SARS-CoV and MERS-CoV MDs in the free and the ADPr-bound state"  Biomol. NMR Assignments 16, 9-16 (2022).

Assembly members:
entity_1, polymer, 183 residues, Formula weight is not available
entity_APR, non-polymer, 559.316 Da.

Natural source:   Common Name: MERS-CoV   Taxonomy ID: 1335626   Superkingdom: Viruses   Kingdom: not available   Genus/species: Betacoronavirus MERS-CoV

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET20b(+)

Entity Sequences (FASTA):
entity_1: MNVDPLSNFEHKVITECVTI VLGDAIQVAKCYGESVLVNA ANTHLKHGGGIAGAINAASK GAVQKESDEYILAKGPLQVG DSVLLQGHSLAKNILHVVGP DARAKQDVSLLSKCYKAMNA YPLVVTPLVSAGIFGVKPAV SFDYLIREAKTRVLVVVNSQ DVYKSLTIVDIPQLELEHHH HHH

Data sets:
Data typeCount
13C chemical shifts511
15N chemical shifts170
1H chemical shifts170

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1MERS-CoV MD1
2Ligand2

Entities:

Entity 1, MERS-CoV MD 183 residues - Formula weight is not available

The native sequence starts at N2, and the native number is N254. At the C-terminal we have LELEHHHHHH that is the his tag not cleaved.

1   METASNVALASPPROLEUSERASNPHEGLU
2   HISLYSVALILETHRGLUCYSVALTHRILE
3   VALLEUGLYASPALAILEGLNVALALALYS
4   CYSTYRGLYGLUSERVALLEUVALASNALA
5   ALAASNTHRHISLEULYSHISGLYGLYGLY
6   ILEALAGLYALAILEASNALAALASERLYS
7   GLYALAVALGLNLYSGLUSERASPGLUTYR
8   ILELEUALALYSGLYPROLEUGLNVALGLY
9   ASPSERVALLEULEUGLNGLYHISSERLEU
10   ALALYSASNILELEUHISVALVALGLYPRO
11   ASPALAARGALALYSGLNASPVALSERLEU
12   LEUSERLYSCYSTYRLYSALAMETASNALA
13   TYRPROLEUVALVALTHRPROLEUVALSER
14   ALAGLYILEPHEGLYVALLYSPROALAVAL
15   SERPHEASPTYRLEUILEARGGLUALALYS
16   THRARGVALLEUVALVALVALASNSERGLN
17   ASPVALTYRLYSSERLEUTHRILEVALASP
18   ILEPROGLNLEUGLULEUGLUHISHISHIS
19   HISHISHIS

Entity 2, Ligand - C15 H23 N5 O14 P2 - 559.316 Da.

1   APR

Samples:

sample_1: MERS-CoV MD, [U-100% 13C; U-100% 15N], 0.6 mM; ADPr 6 mM; D2O, [U-2H], 10%; H2O 90%; DSS 0.25 mM; DTT 2 mM; EDTA 2 mM; sodium chloride 20 mM; sodium azide 2 mM; protease inhibitor SIGMA 1%; HEPES 10 mM

sample_conditions_1: ionic strength: 30 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D CBCACONHsample_1isotropicsample_conditions_1
3D CBCANHsample_1isotropicsample_conditions_1

Software:

TOPSPIN v4.1.1 - collection, processing

CARA v1.9.1.7 - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker AVANCE III 700 MHz

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