BMRB Entry 34356

Name: Solution Structure of the Cd-loaded form of a Metallothionein from Helix Pomatia
Published: 2019-12-13

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PDB ID: 6qk6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34356
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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:

Solution Structure of the Cd-loaded form of a Metallothionein from Helix Pomatia

Deposition date:

2019-01-28

Original release date:

2019-12-13

Authors:

Zerbe, O.; Jurt, S.; Beil, A.

Citation:

Citation: Beil, Andrea; Jurt, Simon; Walser, Reto; Schonhut, Tanja; Guntert, Peter; Palacios, Oscar; Atrian, Silvia; Capdevila, Merce; Dallinger, Reinhard; Zerbe, Oliver. "The Solution Structure and Dynamics of Cd-Metallothionein from Helix pomatia Reveal Optimization for Binding Cd over Zn" Biochemistry 58, 4570-4581 (2019).
PubMed: 31633358

Assembly members:

Assembly members:
entity_1, polymer, 67 residues, 6635.640 Da.
entity_CD, non-polymer, 112.411 Da.

Natural source:

Natural source: Common Name: Roman snail Taxonomy ID: 6536 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Helix pomatia

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSGKGKGEKCTSACRSEPCQ CGSKCQCGEGCTCAACKTCN CTSDGCKCGKECTGPDSCKC GSSCSCK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	167
15N chemical shifts	62
1H chemical shifts	346

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2, 1	2
3	entity_2, 2	2
4	entity_2, 3	2
5	entity_2, 4	2
6	entity_2, 5	2
7	entity_2, 6	2

Entities:

Entity 1, entity_1 67 residues - 6635.640 Da.

1

GLY

SER

GLY

LYS

GLY

LYS

GLY

GLU

LYS

CYS

2

THR

SER

ALA

CYS

ARG

SER

GLU

PRO

CYS

GLN

3

CYS

GLY

SER

LYS

CYS

GLN

CYS

GLY

GLU

GLY

4

CYS

THR

CYS

ALA

CYS

LYS

THR

CYS

ASN

5

CYS

THR

SER

ASP

GLY

CYS

LYS

CYS

GLY

LYS

6

GLU

CYS

THR

GLY

PRO

ASP

SER

CYS

LYS

CYS

7

GLY

SER

CYS

SER

CYS

LYS

Entity 2, entity_2, 1 - Cd - 112.411 Da.

1

CD

Samples:

sample_1: entity_1, [U-13C; U-15N], 0.5 mM; TRIS, [U-2H], 10 ± 1 mM; TSP, none, 1 ± 0.1 mM

sample_2: entity_1, [U-13C; U-15N], 0.5 mM; TRIS, [U-2H], 10 ± 1 mM; TSP, none, 1 ± 0.1 mM

sample_conditions_1: ionic strength: 20 mM; pH: 7.0; pressure: 1.0 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNCACO	sample_2	isotropic	sample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

CYANA v3.85, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

CARA, Keller and Wuthrich - chemical shift assignment

NMR spectrometers:

Bruker Neo 600 MHz
Bruker Neo 700 MHz

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