BMRB Entry 30909

Title:
Fusion Peptide of SARS-CoV-2 Spike Rearranges into a Wedge Inserted in Bilayered Micelles
Deposition date:
2021-05-20
Original release date:
2021-08-09
Authors:
Koppisetti, R.; Fulcher, Y.; Van Doren, S.
Citation:

Citation: Koppisetti, R.; Fulcher, Y.; Van Doren, S.. "Fusion Peptide of SARS-CoV-2 Spike Rearranges into a Wedge Inserted in Bilayered Micelles"  J. Am. Chem. Soc. 143, 13205-13211 (2021).
PubMed: 34375093

Assembly members:

Assembly members:
entity_1, polymer, 42 residues, 4585.220 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 phage Ecwhy_1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SFIEDLLFNKVTLADAGFIK QYGDCLGDVAARDLICAQKF NG

Data sets:
Data typeCount
13C chemical shifts176
15N chemical shifts41
1H chemical shifts271

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 42 residues - 4585.220 Da.

1   SERPHEILEGLUASPLEULEUPHEASNLYS
2   VALTHRLEUALAASPALAGLYPHEILELYS
3   GLNTYRGLYASPCYSLEUGLYASPVALALA
4   ALAARGASPLEUILECYSALAGLNLYSPHE
5   ASNGLY

Samples:

sample_1: Spike Fusion Peptide, Bicelles, [U-99% 15N], 0.4 mM

sample_2: Spike Fusion Peptide, Bicelles, [U-99% 13C; U-99% 15N], 0.4 mM

sample_conditions_1: ionic strength: 0 M; pH: 5.0; pressure: 0 Pa; temperature: 305 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNCACOsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 15N Separated NOESYsample_2isotropicsample_conditions_1
3D 13C Separated NOESYsample_2isotropicsample_conditions_1
3D 13C TROSY edited NOESYsample_2isotropicsample_conditions_1
2D 13C (Hb)Cb(CgCd)Hdsample_2isotropicsample_conditions_1
2D 13C (Hb)Cb(CgCd)Hesample_2isotropicsample_conditions_1

Software:

NMRFAM-SPARKY, Woonghee Lee , Marco Tonelli , John L Markley - chemical shift assignment, peak picking

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation

GROMACS, Berendsen - refinement

NMR spectrometers:

  • Bruker AVANCE III 800 MHz
  • Bruker AVANCE III 800 MHz

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