BMRB Entry 50388

Name: 1H, 13C, and 15N backbone chemical shift assignments of the macrodomain of SARS-CoV-2 non-structural protein 3b bound to ADPr
Published: 2020-08-19

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50388

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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:

1H, 13C, and 15N backbone chemical shift assignments of the macrodomain of SARS-CoV-2 non-structural protein 3b bound to ADPr

Deposition date:

2020-07-13

Original release date:

2020-08-19

Authors:

Schwalbe, Harald; Sreeramulu, Sridhar; Banci, Lucia; Cantini, Fancesca; Richter, Christian; Lohr, Frank

Citation:

Citation: Cantini, Francesca; Banco, Lucia; Altincekic, Nadide; Bains, Jasleen; Dhamotharan, Karthikeyan; Fuks, Christin; Gande, Santosh; Hargittay, Bruno; Hutchison, Marie; Korn, Sophie; Kubatova, Nina; Kutz, Felicitas; Meiser, Nathalie; Linhardt, Verena; Pyper, Dennis; Furtig, Boris; Hengesbach, Martin; Lohr, Frank; Qureshi, Nusrat; Richter, Christian; Saxena, Krishna; Schlundt, Andreas; Schwalbe, Harald; Sreeramulu, Sridhar; Tants, Jan-Niklas; Wacker, Anna; Weigand, Julia; Wohnert, Jens; Tsika, Aikaterini; Fourkiotis, Nikolaos; Spyroulias, Georgios. "1H, 13C, and 15N backbone chemical shift assignments of the apo and the ADP-ribose bound forms of the macrodomain of SARS-CoV-2 non-structural protein 3b" Biomol. NMR Assignments 14, 339-346 (2020).
PubMed: 32803496

Assembly members:

Assembly members:
entity_1, polymer, 173 residues, Formula weight is not available
ADENOSINE-5-DIPHOSPHORIBOSE, 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: GHMVNSFSGYLKLTDNVYIK NADIVEEAKKVKPTVVVNAA NVYLKHGGGVAGALNKATNN AMQVESDDYIATNGPLKVGG SCVLSGHNLAKHCLHVVGPN VNKGEDIQLLKSAYENFNQH EVLLAPLLSAGIFGADPIHS LRVCVDTVRTNVYLAVFDKN LYDKLVSSFLEMK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	437
15N chemical shifts	145
1H chemical shifts	145

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Nsp3b	1
2	APRr	2

Entities:

Entity 1, Nsp3b 173 residues - Formula weight is not available

1

GLY

HIS

MET

VAL

ASN

SER

PHE

SER

GLY

TYR

2

LEU

LYS

LEU

THR

ASP

ASN

VAL

TYR

ILE

LYS

3

ASN

ALA

ASP

ILE

VAL

GLU

ALA

LYS

4

VAL

LYS

PRO

THR

VAL

ASN

ALA

5

ASN

VAL

TYR

LEU

LYS

HIS

GLY

VAL

6

ALA

GLY

ALA

LEU

ASN

LYS

ALA

THR

ASN

7

ALA

MET

GLN

VAL

GLU

SER

ASP

TYR

ILE

8

ALA

THR

ASN

GLY

PRO

LEU

LYS

VAL

GLY

9

SER

CYS

VAL

LEU

SER

GLY

HIS

ASN

LEU

ALA

10

LYS

HIS

CYS

LEU

HIS

VAL

GLY

PRO

ASN

11

VAL

ASN

LYS

GLY

GLU

ASP

ILE

GLN

LEU

12

LYS

SER

ALA

TYR

GLU

ASN

PHE

ASN

GLN

HIS

13

GLU

VAL

LEU

ALA

PRO

LEU

SER

ALA

14

GLY

ILE

PHE

GLY

ALA

ASP

PRO

ILE

HIS

SER

15

LEU

ARG

VAL

CYS

VAL

ASP

THR

VAL

ARG

THR

16

ASN

VAL

TYR

LEU

ALA

VAL

PHE

ASP

LYS

ASN

17

LEU

TYR

ASP

LYS

LEU

VAL

SER

PHE

LEU

18

GLU

MET

LYS

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

1

APR

Samples:

sample_1: Nsp3b, [U-13C; U-15N], 650 uM; Bis-Tris 25 mM; NaCl 150 mM; TCEP 3 mM; ADPr 6.5 mM

sample_conditions_1: ionic strength: 184 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D best-TROSY HSQC	sample_1	isotropic	sample_conditions_1
2D HSQC HN	sample_1	isotropic	sample_conditions_1
3D best-TROSYHNCACB	sample_1	isotropic	sample_conditions_1
3D best-TROSY HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D best-TROSY HNCO	sample_1	isotropic	sample_conditions_1

Software:

LOGS v2.2 - collection

TOPSPIN v4.0.6 - acquisition and processing

CARA - chemical shift assignment, peak picking

NMR spectrometers:

Bruker Bruker Avance neo 1200 MHz 1200 MHz