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BMRB: 34076

5MN3

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

Authors

Zerbe, O., Jurt, S., Baumann, C.

Assembly

domain-swapped metallothionein from Littorina Littorea

Entity

1. domain-swapped metallothionein from Littorina Littorea (polymer), 102 monomers, 10183.61 Da Detail

GSMSSVFGAG CTDTCKQTPC GCGSGCNCKE DCRCQSCKYG AGCTDVCKQT PCGCATSGCN CTDDCKCQSC STACKCAAGS CKCGKGCTGP DSCKCDRSCS CK

2. CADMIUM ION (non-polymer), 867.5768 × 9 Da

Total weight

17991.8 Da

Max. entity weight

10183.61 Da

Entity Connection

na 36 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS11:SG	2:CD1:CD
2	na	sing	1:CYS15:SG	2:CD1:CD
3	na	sing	1:CYS28:SG	2:CD1:CD
4	na	sing	1:CYS32:SG	2:CD1:CD
5	na	sing	1:CYS15:SG	2:CD1:CD
6	na	sing	1:CYS20:SG	2:CD1:CD
7	na	sing	1:CYS34:SG	2:CD1:CD
8	na	sing	1:CYS37:SG	2:CD1:CD
9	na	sing	1:CYS22:SG	2:CD1:CD
10	na	sing	1:CYS26:SG	2:CD1:CD
11	na	sing	1:CYS28:SG	2:CD1:CD
12	na	sing	1:CYS37:SG	2:CD1:CD
13	na	sing	1:CYS43:SG	2:CD1:CD
14	na	sing	1:CYS47:SG	2:CD1:CD
15	na	sing	1:CYS61:SG	2:CD1:CD
16	na	sing	1:CYS65:SG	2:CD1:CD
17	na	sing	1:CYS47:SG	2:CD1:CD
18	na	sing	1:CYS52:SG	2:CD1:CD
19	na	sing	1:CYS67:SG	2:CD1:CD
20	na	sing	1:CYS70:SG	2:CD1:CD
21	na	sing	1:CYS54:SG	2:CD1:CD
22	na	sing	1:CYS59:SG	2:CD1:CD
23	na	sing	1:CYS61:SG	2:CD1:CD
24	na	sing	1:CYS70:SG	2:CD1:CD
25	na	sing	1:CYS76:SG	2:CD1:CD
26	na	sing	1:CYS81:SG	2:CD1:CD
27	na	sing	1:CYS83:SG	2:CD1:CD
28	na	sing	1:CYS87:SG	2:CD1:CD
29	na	sing	1:CYS87:SG	2:CD1:CD
30	na	sing	1:CYS93:SG	2:CD1:CD
31	na	sing	1:CYS95:SG	2:CD1:CD
32	na	sing	1:CYS99:SG	2:CD1:CD
33	na	sing	1:CYS74:SG	2:CD1:CD
34	na	sing	1:CYS76:SG	2:CD1:CD
35	na	sing	1:CYS83:SG	2:CD1:CD
36	na	sing	1:CYS101:SG	2:CD1:CD

Source organism

Littorina littorea

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 83.7 %, Completeness (bb): 79.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.7 % (811 of 969)	92.6 % (466 of 503)	67.9 % (245 of 361)	95.2 % (100 of 105)
Backbone	79.9 % (484 of 606)	94.4 % (203 of 215)	64.0 % (187 of 292)	94.9 % (94 of 99)
Sidechain	90.9 % (410 of 451)	91.3 % (263 of 288)	89.8 % (141 of 157)	100.0 % (6 of 6)
Aromatic	0.0 % (0 of 18)	0.0 % (0 of 9)	0.0 % (0 of 9)
Methyl	100.0 % (38 of 38)	100.0 % (19 of 19)	100.0 % (19 of 19)

1. domain-swapped metallothionein from Littorina Littorea

GSMSSVFGAG CTDTCKQTPC GCGSGCNCKE DCRCQSCKYG AGCTDVCKQT PCGCATSGCN CTDDCKCQSC STACKCAAGS CKCGKGCTGP DSCKCDRSCS CK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 (±0.1) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1), Details 0.5 mM [U-99% 13C; U-99% 15N] ds-LlMT, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	ds-LlMT	[U-99% 13C; U-99% 15N]	0.5 (±0.1) mM
2	TRIS	natural abundance	20 mM
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 (±0.1) atm, Temperature 298 (±0.2) K, pH 7.0 (±0.1), Details 0.5 mM [U-99% 15N] ds-LlMT, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
5	ds-LlMT	[U-99% 15N]	0.5 (±0.1) mM
6	TRIS	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl protons	na	indirect	0.2514495
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: 0.33 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl protons	na	indirect	0.2514495
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: 0.33 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl protons	na	indirect	0.2514495
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: 0.03 ppm, Outliers: 8 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5MN3, Strand ID: A Detail

Release date

2016-12-14

Citation

Structural Adaptation of a Protein to Increased Metal Stress: NMR Structure of a Marine Snail Metallothionein with an Additional Domain
Baumann, C., Beil, A., Jurt, S., Niederwander, M., Palacios, O., Capdevila, M., Atrian, S., Dallinger, R., Zerbe, O.
Angew. Chem Int Ed Engl. (2017), 56, 4617-4622, PubMed 28332759 , DOI 10.1002/anie.201611873 , Abstract

Related entities 1. domain-swapped metallothionein from Littorina Littorea, : 1 : 5 entities Detail

Experiments performed 9 experiments Detail

1 3D HNCO