BMRB Entry 6123

Name: 1H chemical shift assignments for truncated hevein of 32 aa bound to N,N&#039;,N&#039;&#039;-triacetylchitotriose
Published: 2004-10-13

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PDB ID: 1hev
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6123
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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 chemical shift assignments for truncated hevein of 32 aa bound to N,N',N''-triacetylchitotriose

Deposition date:

2004-03-02

Original release date:

2004-10-13

Authors:

Aboitiz, Nuria; Vila-Perello, Miquel; Groves, Patrick; Asensio, Juan; Andreu, David; Canada, F.; Jimenez-Barbero, Jesus

Citation:

Citation: Aboitiz, Nuria; Vila-Perello, Miquel; Groves, Patrick; Asensio, Juan; Andreu, David; Canada, F.; Jimenez-Barbero, Jesus. "NMR and modeling studies of protein-carbohydrate interactions: synthesis, three-dimensional structure, and recognition properties of a minimum hevein domain with binding affinity for chitooligosaccharides" ChemBioChem 5, 1245-1245 (2004).
PubMed: 15368576

Assembly members:

Assembly members:
hevein, polymer, 32 residues, 3485 Da.
CTO, D-SACCHARIDE, 627.593 Da.

Natural source:

Natural source: Common Name: Para rubber tree Taxonomy ID: 3981 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Hevea brasiliensis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
hevein: EQCGRQAGGKLCPNNLCCSQ WGWCGSTDEYCS

Data sets:

assigned_chemical_shifts
- HEV32_shfit

Data type	Count
1H chemical shifts	179

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HEV32	1
2	N,N',N''-triacetylchitotriose	2

Entities:

Entity 1, HEV32 32 residues - 3485 Da.

1

GLU

GLN

CYS

GLY

ARG

GLN

ALA

GLY

LYS

2

LEU

CYS

PRO

ASN

LEU

CYS

SER

GLN

3

TRP

GLY

TRP

CYS

GLY

SER

THR

ASP

GLU

TYR

4

CYS

SER

Entity 2, N,N',N''-triacetylchitotriose - 627.593 Da.

1

CTO

Samples:

sample-1: hevein 0.5 mM; TRIACETYLCHITOTRIOSE 3 mM; Phosphate buffer 20 mM; NaCl 100 mM; H2O 90%; D2O 10%

conditions-1: ionic strength: 0.24 M; pH: 5.8; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
TOCSY	sample-1	not available	conditions-1
NOESY	sample-1	not available	conditions-1

Software:

xwinnmr v3.2 - Data collection

XEASY v1.3.13 - Data analysis

DYANA v1.5 - Structure solution

AMBER v5.0 - Structure refinement

NMR spectrometers:

Bruker AVANCE 800 MHz

PDB	1HEV 1Q9B 1T0W
EMBL	CAA05978
GB	AAA33357 AAG16225 AAO63573 AAO63574 ABW34946
SP	P02877
AlphaFold	P02877 P02877 P02877