BMRB Entry 51515

Name: Partial assignment of SARS-COV-2 main protease R298A mutant
Published: 2022-07-19

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51515

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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:

Partial assignment of SARS-COV-2 main protease R298A mutant

Deposition date:

2022-07-13

Original release date:

2022-07-19

Authors:

Ekanayake, Kasuni; Mahawaththa, Mithun; Otting, Gottfried

Citation:

Citation: Johansen-Leete, Jason; Ullrich, Sven; Fry, Sarah; Frkic, Rebecca; Bedding, Max; Aggarwal, Anupriya; Ashhurst, Anneliese; Ekanayake, Kasuni; Mahawaththa, Mithun; Sasi, Vishnu; Luedtke, Stephanie; Ford, Daniel; O'Donoghue, Anthony; Passioura, Toby; Larance, Mark; Otting, Gottfried; Turville, Stuart; Jackson, Colin; Nitsche, Christoph; Payne, Richard. "Antiviral cyclic peptides targeting the main protease of SARS-CoV-2." Chem. Sci. 13, 3826-3836 (2022).
PubMed: 35432913

Assembly members:

Assembly members:
entity_1, polymer, 306 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: pETMCSI

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDVVYCPR HVICTSEDMLNPNYEDLLIR KSNHNFLVQAGNVQLRVIGH SMQNCVLKLKVDTANPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNFTIKGSF LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGN FYGPFVDRQTAQAAGTDTTI TVNVLAWLYAAVINGDRWFL NRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIA VLDMCASLKELLQNGMNGRT ILGSALLEDEFTPFDVVAQC SGVTFQ

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	320
15N chemical shifts	143
1H chemical shifts	143

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SARS-CoV-2 Main Protease R298A mutant	1

Entities:

Entity 1, SARS-CoV-2 Main Protease R298A mutant 306 residues - Formula weight is not available

1

SER

GLY

PHE

ARG

LYS

MET

ALA

PHE

PRO

SER

2

GLY

LYS

VAL

GLU

GLY

CYS

MET

VAL

GLN

VAL

3

THR

CYS

GLY

THR

LEU

ASN

GLY

LEU

4

TRP

LEU

ASP

VAL

TYR

CYS

PRO

ARG

5

HIS

VAL

ILE

CYS

THR

SER

GLU

ASP

MET

LEU

6

ASN

PRO

ASN

TYR

GLU

ASP

LEU

ILE

ARG

7

LYS

SER

ASN

HIS

ASN

PHE

LEU

VAL

GLN

ALA

8

GLY

ASN

VAL

GLN

LEU

ARG

VAL

ILE

GLY

HIS

9

SER

MET

GLN

ASN

CYS

VAL

LEU

LYS

LEU

LYS

10

VAL

ASP

THR

ALA

ASN

PRO

LYS

THR

PRO

LYS

11

TYR

LYS

PHE

VAL

ARG

ILE

GLN

PRO

GLY

GLN

12

THR

PHE

SER

VAL

LEU

ALA

CYS

TYR

ASN

GLY

13

SER

PRO

SER

GLY

VAL

TYR

GLN

CYS

ALA

MET

14

ARG

PRO

ASN

PHE

THR

ILE

LYS

GLY

SER

PHE

15

LEU

ASN

GLY

SER

CYS

GLY

SER

VAL

GLY

PHE

16

ASN

ILE

ASP

TYR

ASP

CYS

VAL

SER

PHE

CYS

17

TYR

MET

HIS

MET

GLU

LEU

PRO

THR

GLY

18

VAL

HIS

ALA

GLY

THR

ASP

LEU

GLU

GLY

ASN

19

PHE

TYR

GLY

PRO

PHE

VAL

ASP

ARG

GLN

THR

20

ALA

GLN

ALA

GLY

THR

ASP

THR

ILE

21

THR

VAL

ASN

VAL

LEU

ALA

TRP

LEU

TYR

ALA

22

ALA

VAL

ILE

ASN

GLY

ASP

ARG

TRP

PHE

LEU

23

ASN

ARG

PHE

THR

LEU

ASN

ASP

PHE

24

ASN

LEU

VAL

ALA

MET

LYS

TYR

ASN

TYR

GLU

25

PRO

LEU

THR

GLN

ASP

HIS

VAL

ASP

ILE

LEU

26

GLY

PRO

LEU

SER

ALA

GLN

THR

GLY

ILE

ALA

27

VAL

LEU

ASP

MET

CYS

ALA

SER

LEU

LYS

GLU

28

LEU

GLN

ASN

GLY

MET

ASN

GLY

ARG

THR

29

ILE

LEU

GLY

SER

ALA

LEU

GLU

ASP

GLU

30

PHE

THR

PRO

PHE

ASP

VAL

ALA

GLN

CYS

31

SER

GLY

VAL

THR

PHE

GLN

Samples:

sample_1: SARS-CoV-2 Main Protease R298A mutant, [U-13C; U-15N], 150 uM; D2O 10%; DTT 1 mM; EDTA 1 mM; HEPES 20 mM; sodium chloride 150 mM

sample_2: SARS-CoV-2 Main Protease R298A mutant, [U-13C; U-15N; U-2H], 300 uM; D2O 10%; DTT 1 mM; EDTA 1 mM; HEPES 20 mM; sodium chloride 150 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D trHNCA	sample_2	isotropic	sample_conditions_1
3D trHN(CO)CA	sample_2	isotropic	sample_conditions_1
3D trHNCO	sample_2	isotropic	sample_conditions_1
3D trHN(CA)CO	sample_2	isotropic	sample_conditions_1
3D trHNCACB	sample_2	isotropic	sample_conditions_1
3D NOESY-15N-HSQC	sample_2	isotropic	sample_conditions_1

Software:

SPARKY - chemical shift assignment, data analysis

TOPSPIN - data analysis

NMR spectrometers:

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