BMRB Entry 34072

Name: NMR Structure of the Littorina littorea metallothionein, a snail MT folding into three distinct domains
Published: 2017-04-06

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PDB ID: 5ml1
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34072
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR Structure of the Littorina littorea metallothionein, a snail MT folding into three distinct domains

Deposition date:

2016-12-06

Original release date:

2017-04-06

Authors:

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

Citation:

Citation: Baumann, Christian; Beil, Andrea; Jurt, Simon; Niederwanger, Michael; Palacios, Oscar; Capdevila, Merce; Atrian, Silvia; Dallinger, Reinhard; Zerbe, Oliver. "Structural Adaptation of a Protein to Increased Metal Stress: NMR Structure of a Marine Snail Metallothionein with an Additional Domain" Angew. Chem. Int. Ed. Engl. 56, 4617-4622 (2017).
PubMed: 28332759

Assembly members:

Assembly members:
Putative metallothionein, polymer, 102 residues, 10195.717 Da.
CADMIUM ION, non-polymer, 112.411 Da.

Natural source:

Natural source: Common Name: Common periwinkle Taxonomy ID: 31216 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Littorina littorea

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pGEX-4T-1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Putative metallothionein: GSMSSVFGAGCTDVCKQTPC GCATSGCNCTDDCKCQSCKY GAGCTDTCKQTPCGCGSGCN CKEDCRCQSCSTACKCAAGS CKCGKGCTGPDSCKCDRSCS CK

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	240
15N chemical shifts	99
1H chemical shifts	507

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	CADMIUM ION_1	2
3	CADMIUM ION_2	2
4	CADMIUM ION_3	2
5	CADMIUM ION_4	2
6	CADMIUM ION_5	2
7	CADMIUM ION_6	2
8	CADMIUM ION_7	2
9	CADMIUM ION_8	2
10	CADMIUM ION_9	2

Entities:

Entity 1, entity_1 102 residues - 10195.717 Da.

1

GLY

SER

MET

SER

VAL

PHE

GLY

ALA

GLY

2

CYS

THR

ASP

VAL

CYS

LYS

GLN

THR

PRO

CYS

3

GLY

CYS

ALA

THR

SER

GLY

CYS

ASN

CYS

THR

4

ASP

CYS

LYS

CYS

GLN

SER

CYS

LYS

TYR

5

GLY

ALA

GLY

CYS

THR

ASP

THR

CYS

LYS

GLN

6

THR

PRO

CYS

GLY

CYS

GLY

SER

GLY

CYS

ASN

7

CYS

LYS

GLU

ASP

CYS

ARG

CYS

GLN

SER

CYS

8

SER

THR

ALA

CYS

LYS

CYS

ALA

GLY

SER

9

CYS

LYS

CYS

GLY

LYS

GLY

CYS

THR

GLY

PRO

10

ASP

SER

CYS

LYS

CYS

ASP

ARG

SER

CYS

SER

11

CYS

LYS

Entity 2, CADMIUM ION_1 - 112.411 Da.

1

CD

Samples:

sample_1: Metallothionein from Littorina Littorea, [U-99% 15N], 0.5 mM; TRIS 20 mM; TCEP 1 mM; H2O 90%; D2O 10%

sample_2: Metallothionein from Littorina Littorea, [U-99% 13C; U-99% 15N], 0.5 mM; TRIS 20 mM; TCEP 1 mM; H2O 90%; D2O 10%

sample_3: Metallothionein from Littorina Littorea, [U-99% 15N]113Cd, 2 mM; TRIS 20 mM; TCEP 1 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 20 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	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 HNCACB	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_1
3D HN(CA)CO	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
113Cd-1H HSQC	sample_3	isotropic	sample_conditions_1
113Cd-HSQC-TOCSY	sample_3	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_2	isotropic	sample_conditions_1

Software:

Analysis v2.4 release 2, CCPN - chemical shift assignment

CARA v1.9.0 Beta 7, Keller and Wuethrich - chemical shift assignment

CNS-XPLOR, Bruenger and Schwieters - geometry optimization

CYANA v3.97, Guentert, Mumenthaler and Wuethrich - structure calculation

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 600 MHz
Bruker AvanceII 500 MHz

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