BMRB Entry 50393

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50393

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Title:
MERS-CoV macro domain with ADP-ribose at 298K and 308K
Deposition date:
2020-07-16
Original release date:
2021-04-13
Authors:
Lin, Meng-Hsuan; Hsu, Chun-Hua
Citation:

Citation: Lin, Meng-Hsuan; Cho, Chao-Cheng; Chiu, Yi-Chih; Chien, Chia-Yu; Huang, Yi-Ping; Chang, Chi-Fon; Hsu, Chun-Hua. "Elucidating the tunability of binding behavior for the MERS-CoV macro domain with NAD metabolites"  Commun. Biol. 4, 123-123 (2021).
PubMed: 33504944

Assembly members:

Assembly members:
entity_1, polymer, 168 residues, Formula weight is not available
entity_APR, non-polymer, 559.316 Da.

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: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSHMPLSNFEHKVITECVTI VLGDAIQVAKCYGESVLVNA ANTHLKHGGGIAGAINAASK GAVQKESDEYILAKGPLQVG DSVLLQGHSLAKNILHVVGP DARAKQDVSLLSKCYKAMNA YPLVVTPLVSAGIFGVKPAV SFDYLIREAKTRVLVVVNSQ DVYKSLTI

Data sets:
Data typeCount
13C chemical shifts463
15N chemical shifts296
1H chemical shifts297

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1MERS-CoV macro domain1
2ADP-ribose2

Entities:

Entity 1, MERS-CoV macro domain 168 residues - Formula weight is not available

Residues -3-0 represent extra residues

1   GLYSERHISMETPROLEUSERASNPHEGLU
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   ASPVALTYRLYSSERLEUTHRILE

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

1   APR

Samples:

sample_1: MERS-CoV macro domain, [U-99% 13C; U-99% 15N], 0.1 mM; H2O 90%; D2O 10%; sodium phosphate 20 mM; NaCl 150 mM

sample_2: MERS-CoV macro domain, [U-99% 13C; U-99% 15N], 0.1 mM; D2O 100%

sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1

Software:

TOPSPIN v2.1 - collection, processing

SPARKY - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

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