BMRB Entry 50394

Name: MERS-CoV macro domain with NAD at 298K and 308K
Published: 2021-04-13

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50394

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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:

MERS-CoV macro domain with NAD 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_NAD, non-polymer, 663.425 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:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
15N chemical shifts	292
1H chemical shifts	292

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MERS-CoV macro domain	1
2	NAD	2

Entities:

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

Residues -3-0 represent extra residues

1

GLY

SER

HIS

MET

PRO

LEU

SER

ASN

PHE

GLU

2

HIS

LYS

VAL

ILE

THR

GLU

CYS

VAL

THR

ILE

3

VAL

LEU

GLY

ASP

ALA

ILE

GLN

VAL

ALA

LYS

4

CYS

TYR

GLY

GLU

SER

VAL

LEU

VAL

ASN

ALA

5

ALA

ASN

THR

HIS

LEU

LYS

HIS

GLY

6

ILE

ALA

GLY

ALA

ILE

ASN

ALA

SER

LYS

7

GLY

ALA

VAL

GLN

LYS

GLU

SER

ASP

GLU

TYR

8

ILE

LEU

ALA

LYS

GLY

PRO

LEU

GLN

VAL

GLY

9

ASP

SER

VAL

LEU

GLN

GLY

HIS

SER

LEU

10

ALA

LYS

ASN

ILE

LEU

HIS

VAL

GLY

PRO

11

ASP

ALA

ARG

ALA

LYS

GLN

ASP

VAL

SER

LEU

12

LEU

SER

LYS

CYS

TYR

LYS

ALA

MET

ASN

ALA

13

TYR

PRO

LEU

VAL

THR

PRO

LEU

VAL

SER

14

ALA

GLY

ILE

PHE

GLY

VAL

LYS

PRO

ALA

VAL

15

SER

PHE

ASP

TYR

LEU

ILE

ARG

GLU

ALA

LYS

16

THR

ARG

VAL

LEU

VAL

ASN

SER

GLN

17

ASP

VAL

TYR

LYS

SER

LEU

THR

ILE

Entity 2, NAD - C21 H27 N7 O14 P2 - 663.425 Da.

1

NAD

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 M; pH: 6.5; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_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