BMRB Entry 34072

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):

Data sets:
Data typeCount
13C chemical shifts240
15N chemical shifts99
1H chemical shifts507

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2CADMIUM ION_12
3CADMIUM ION_22
4CADMIUM ION_32
5CADMIUM ION_42
6CADMIUM ION_52
7CADMIUM ION_62
8CADMIUM ION_72
9CADMIUM ION_82
10CADMIUM ION_92

Entities:

Entity 1, entity_1 102 residues - 10195.717 Da.

1   GLYSERMETSERSERVALPHEGLYALAGLY
2   CYSTHRASPVALCYSLYSGLNTHRPROCYS
3   GLYCYSALATHRSERGLYCYSASNCYSTHR
4   ASPASPCYSLYSCYSGLNSERCYSLYSTYR
5   GLYALAGLYCYSTHRASPTHRCYSLYSGLN
6   THRPROCYSGLYCYSGLYSERGLYCYSASN
7   CYSLYSGLUASPCYSARGCYSGLNSERCYS
8   SERTHRALACYSLYSCYSALAALAGLYSER
9   CYSLYSCYSGLYLYSGLYCYSTHRGLYPRO
10   ASPSERCYSLYSCYSASPARGSERCYSSER
11   CYSLYS

Entity 2, CADMIUM ION_1 - 112.411 Da.

1   CDCDCDCDCDCDCDCDCD

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
113Cd-1H HSQCsample_3isotropicsample_conditions_1
113Cd-HSQC-TOCSYsample_3isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_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