BMRB Entry 52769

Name: Cora10401_3CS
Published: 2025-12-12

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52769

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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:

Cora10401_3CS

Deposition date:

2024-12-20

Original release date:

2025-12-12

Authors:

Hendrich, Julian; Schweimer, Kristian; Woehrl, Birgitta; Schneider, Maike; Jacob, Thessa

Citation:

Citation: Hendrich, Julian; Kara, Hatice; Schweimer, Kristian; Jacob, Thessa; Schneider, Maike; Baldermann, Susanne; Woehrl, Birgitta. "Identification of glycosylated flavonoids as new physiological ligands of the hazel allergen Cor a 1: Complex structures reveal different binding orientation and specificity of mono- and disaccharide derivatives" Food Chem. X 29, 102711-102711 (2025).
PubMed: 40686861

Assembly members:

Assembly members:
entity_1, polymer, 161 residues, Formula weight is not available

Natural source:

Natural source: Common Name: European hazelnut Taxonomy ID: 13451 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Corylus avellana

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-GB1a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGVFSYEDEATSVIPPARLF KSFVLDADNLIPKVAPQHFT SAENLEGNGGPGTIKKITFA EGNEFKYMKHKVEEIDHANF KYSYSIIEGGPLGHTLEKIS YEIKMAAAPHGGGSILKITS KYHTKGNASINEEEIKAGKE KAAGLFKAVEAYLLAHPDAY S

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	519
15N chemical shifts	125
1H chemical shifts	756

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Cor a 1.0401_3CS	1

Entities:

Entity 1, Cor a 1.0401_3CS 161 residues - Formula weight is not available

1

MET

GLY

VAL

PHE

SER

TYR

GLU

ASP

GLU

ALA

2

THR

SER

VAL

ILE

PRO

ALA

ARG

LEU

PHE

3

LYS

SER

PHE

VAL

LEU

ASP

ALA

ASP

ASN

LEU

4

ILE

PRO

LYS

VAL

ALA

PRO

GLN

HIS

PHE

THR

5

SER

ALA

GLU

ASN

LEU

GLU

GLY

ASN

GLY

6

PRO

GLY

THR

ILE

LYS

ILE

THR

PHE

ALA

7

GLU

GLY

ASN

GLU

PHE

LYS

TYR

MET

LYS

HIS

8

LYS

VAL

GLU

ILE

ASP

HIS

ALA

ASN

PHE

9

LYS

TYR

SER

TYR

SER

ILE

GLU

GLY

10

PRO

LEU

GLY

HIS

THR

LEU

GLU

LYS

ILE

SER

11

TYR

GLU

ILE

LYS

MET

ALA

PRO

HIS

12

GLY

SER

ILE

LEU

LYS

ILE

THR

SER

13

LYS

TYR

HIS

THR

LYS

GLY

ASN

ALA

SER

ILE

14

ASN

GLU

ILE

LYS

ALA

GLY

LYS

GLU

15

LYS

ALA

GLY

LEU

PHE

LYS

ALA

VAL

GLU

16

ALA

TYR

LEU

ALA

HIS

PRO

ASP

ALA

TYR

17

SER

Samples:

sample_1: Cor a 1.0401_3CS, [U-99% 13C; U-99% 15N], 300 uM; sodium chloride 50 mM; sodium phosphate 10 mM

sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - collection

NMRViewJ - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 700 MHz
Bruker AVANCE III 900 MHz

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