BMRB Entry 16025

Name: Solution structure of the beta-E domain of wheat Ec-1 metallothionein
Published: 2009-04-14

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PDB ID: 2kak
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16025
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of the beta-E domain of wheat Ec-1 metallothionein

Deposition date:

2008-11-06

Original release date:

2009-04-14

Authors:

Peroza, Estevao; Schmucki, Roland; Guntert, Peter; Freisinger, Eva; Zerbe, Oliver

Citation:

Citation: Peroza, Estevao; Schmucki, Roland; Guntert, Peter; Freisinger, Eva; Zerbe, Oliver. "The beta-E-Domain of Wheat Ec-1 Metallothionein: A Metal-Binding Domain with a Distinctive Structure" J. Mol. Biol. 387, 207-218 (2009).
PubMed: 19361445

Assembly members:

Assembly members:
Ec-1 metallothionein, polymer, 53 residues, 5084.604 Da.
ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: bread wheat Taxonomy ID: 4565 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Triticum aestivum

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pTYB2

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Ec-1 metallothionein: GEHTTCGCGEHCGCNPCACG REGTPSGRANRRANCSCGAA CNCASCGSATAPG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	50
1H chemical shifts	261

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ec-1 metallothionein	1
2	ZINC ION_1	2
3	ZINC ION_2	2
4	ZINC ION_3	2
5	ZINC ION_4	2

Entities:

Entity 1, Ec-1 metallothionein 53 residues - 5084.604 Da.

Residues 52 and 53 represent additional amino acids from the intein purification tag.

1

GLY

GLU

HIS

THR

CYS

GLY

CYS

GLY

GLU

2

HIS

CYS

GLY

CYS

ASN

PRO

CYS

ALA

CYS

GLY

3

ARG

GLU

GLY

THR

PRO

SER

GLY

ARG

ALA

ASN

4

ARG

ALA

ASN

CYS

SER

CYS

GLY

ALA

5

CYS

ASN

CYS

ALA

SER

CYS

GLY

SER

ALA

THR

6

ALA

PRO

GLY

Entity 2, ZINC ION_1 - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: entity_1 1.0 mM; TRIS 15.0 mM; NaCl 50.0 mM

sample_2: entity_1, [U-99% 15N], 1.0 mM; TRIS 15.0 mM; NaCl 50.0 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 bar; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1

Software:

CYANA v3.0, P. Guntert et al. - refinement, structure solution

OPALp, R. Koradi, P. Guntert, M. Billeter - refinement

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 600 MHz

PDB	2KAK
EMBL	CAA48348 CAA48349 CAA48350 CAA48351
GB	EMS52071
SP	P30569 P30570
AlphaFold	P30569 P30570