BMRB Entry 50809

Name: SARS-Cov-2 spike receptor binding domain
Published: 2021-06-25

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50809

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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:

SARS-Cov-2 spike receptor binding domain

Deposition date:

2021-03-08

Original release date:

2021-06-25

Authors:

Schoenle, Marta; Li, Yang; Wilson, Ian; Peti, Wolfgang; Page, Rebecca

Citation:

Citation: Schoenle, Marta; Li, Yang; Yuan, Meng; Clarkson, Michael; Wilson, Ian; Peti, Wolfgang; Page, Rebecca. "NMR Based SARS-CoV-2 Antibody Screening." J. Am. Chem. Soc. 143, 7930-7934 (2021).
PubMed: 34018723

Assembly members:

Assembly members:
entity_1, polymer, 199 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: pET21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MNITNLCPFGEVFNATRFAS VYAWNRKRISNCVADYSVLY NSASFSTFKCYGVSPTKLND LCFTNVYADSFVIRGDEVRQ IAPGQTGKIADYNYKLPDDF TGCVIAWNSNNLDSKVGGNY NYLYRLFRKSNLKPFERDIS TEIYQAGSTPCNGVEGFNCY FPLQSYGFQPTNGVGYQPYR VVVLSFELLHAPATVCGPK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	469
15N chemical shifts	165
1H chemical shifts	165

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SARS-Cov-2 spike receptor binding domain	1

Entities:

Entity 1, SARS-Cov-2 spike receptor binding domain 199 residues - Formula weight is not available

1

MET

ASN

ILE

THR

ASN

LEU

CYS

PRO

PHE

GLY

2

GLU

VAL

PHE

ASN

ALA

THR

ARG

PHE

ALA

SER

3

VAL

TYR

ALA

TRP

ASN

ARG

LYS

ARG

ILE

SER

4

ASN

CYS

VAL

ALA

ASP

TYR

SER

VAL

LEU

TYR

5

ASN

SER

ALA

SER

PHE

SER

THR

PHE

LYS

CYS

6

TYR

GLY

VAL

SER

PRO

THR

LYS

LEU

ASN

ASP

7

LEU

CYS

PHE

THR

ASN

VAL

TYR

ALA

ASP

SER

8

PHE

VAL

ILE

ARG

GLY

ASP

GLU

VAL

ARG

GLN

9

ILE

ALA

PRO

GLY

GLN

THR

GLY

LYS

ILE

ALA

10

ASP

TYR

ASN

TYR

LYS

LEU

PRO

ASP

PHE

11

THR

GLY

CYS

VAL

ILE

ALA

TRP

ASN

SER

ASN

12

ASN

LEU

ASP

SER

LYS

VAL

GLY

ASN

TYR

13

ASN

TYR

LEU

TYR

ARG

LEU

PHE

ARG

LYS

SER

14

ASN

LEU

LYS

PRO

PHE

GLU

ARG

ASP

ILE

SER

15

THR

GLU

ILE

TYR

GLN

ALA

GLY

SER

THR

PRO

16

CYS

ASN

GLY

VAL

GLU

GLY

PHE

ASN

CYS

TYR

17

PHE

PRO

LEU

GLN

SER

TYR

GLY

PHE

GLN

PRO

18

THR

ASN

GLY

VAL

GLY

TYR

GLN

PRO

TYR

ARG

19

VAL

LEU

SER

PHE

GLU

LEU

HIS

20

ALA

PRO

ALA

THR

VAL

CYS

GLY

PRO

LYS

Samples:

sample_1: SARS-Cov-2 spike receptor binding domain, [U-99% 13C; U-99% 15N; U-80% 2H], 450 uM; MES 20 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 0.07 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v4.05 - collection, processing

CARA - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 600 MHz

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