BMRB Entry 50813

Name: Interactions of SARS-CoV-2 envelope protein with amilorides correlate with antiviral activity
Published: 2021-05-05

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50813

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Interactions of SARS-CoV-2 envelope protein with amilorides correlate with antiviral activity PubMed: 34003853

Deposition date: 2021-03-09 Original release date: 2021-05-05

Authors: Park, Sang Ho; Siddiqi, Haley; Castro, Daniela; Opella, Stanley

Citation: Park, Sang Ho; Siddiqi, Haley; Castro, Daniela; De Angelis, Anna; Oom, Aaron; Stoneham, Charlotte; Lewinski, Mary; Clark, Alex; Croker, Ben; Carlin, Aaron; Guatelli, John; Opella, Stanley. "Interactions of SARS-CoV-2 envelope protein with amilorides correlate with antiviral activity." PLoS Pathog. 17, e1009519-e1009519 (2021).

Assembly members:
entity_1, polymer, 75 residues, Formula weight is not available

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

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-31b(+)

Entity Sequences (FASTA):
entity_1: MYSFVSEETGTLIVNSVLLF LAFVVFLLVTLAILTALRLC AYCCNIVNVSLVKPTVYVYS RVKNLNSSRVPDLLV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	144
15N chemical shifts	72
1H chemical shifts	72

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SARS-CoV-2 envelope protein	1

Entities:

Entity 1, SARS-CoV-2 envelope protein 75 residues - Formula weight is not available

1

MET

TYR

SER

PHE

VAL

SER

GLU

THR

GLY

2

THR

LEU

ILE

VAL

ASN

SER

VAL

LEU

PHE

3

LEU

ALA

PHE

VAL

PHE

LEU

VAL

THR

4

LEU

ALA

ILE

LEU

THR

ALA

LEU

ARG

LEU

CYS

5

ALA

TYR

CYS

ASN

ILE

VAL

ASN

VAL

SER

6

LEU

VAL

LYS

PRO

THR

VAL

TYR

VAL

TYR

SER

7

ARG

VAL

LYS

ASN

LEU

ASN

SER

ARG

VAL

8

PRO

ASP

LEU

VAL

Samples:

sample_1: SARS-CoV-2 envelope protein, [U-99% 15N], 0.2-0.5 mM; HEPES 20 mM; NaCl 50 mM; TCEP 10 mM; DSS 1 mM; Hexadecylphosphocholine 2-5%

sample_2: SARS-CoV-2 envelope protein, [U-15N]-Leu, 0.5 mM; HEPES 20 mM; NaCl 50 mM; TCEP 10 mM; DSS 1 mM; Hexadecylphosphocholine 5%

sample_3: SARS-CoV-2 envelope protein, [U-15N]-Val, 0.5 mM; HEPES 20 mM; NaCl 50 mM; TCEP 10 mM; DSS 1 mM; Hexadecylphosphocholine 5%

sample_4: SARS-CoV-2 envelope protein, [U-99% 15N], 0.2-0.5 mM; HEPES 20 mM; NaCl 50 mM; TCEP 10 mM; DSS 1 mM; Hexadecylphosphocholine 2-5%

sample_5: SARS-CoV-2 envelope protein, [U-99% 13C; U-99% 15N], 1.0 mM; HEPES 20 mM; NaCl 50 mM; TCEP 10 mM; DSS 1 mM; Hexadecylphosphocholine 7%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 323 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
1H-15N heteronoe	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_3	isotropic	sample_conditions_1
3D HN(CO)CA	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
3D HN(CA)CO	sample_3	isotropic	sample_conditions_1
2D HSQCNOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - data analysis, peak picking, processing

NMRPipe - processing

NMRViewJ - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz

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