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BMRB: 34289

6GV7

Cadmium(II) form of A44H mutant of shortened metallothionein from Pseudomonas fluorescens Q2-87 (residues 1-52)

Authors

Habjanic, J., Zerbe, O., Freisinger, E.

Assembly

metallothionein

Entity

1. metallothionein, entity 1 (polymer), 52 monomers, 5825.320 Da Detail

NELRCGCPDC HCKVDPERVF NHDGEAYCSQ ACAEQHPNGE PCPHPDCHCE RS

2. metallothionein, entity CD (non-polymer), 112.411 × 4 Da

Total weight

6274.964 Da

Max. entity weight

5825.32 Da

Entity Connection

metal coordination 16 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:CYS7:SG	2:CD1:CD
2	metal coordination	sing	1:CYS32:SG	2:CD1:CD
3	metal coordination	sing	1:HIS36:NE2	2:CD1:CD
4	metal coordination	sing	1:CYS49:SG	2:CD1:CD
5	metal coordination	sing	1:CYS10:SG	2:CD1:CD
6	metal coordination	sing	1:CYS42:SG	2:CD1:CD
7	metal coordination	sing	1:CYS47:SG	2:CD1:CD
8	metal coordination	sing	1:CYS49:SG	2:CD1:CD
9	metal coordination	sing	1:CYS12:SG	2:CD1:CD
10	metal coordination	sing	1:CYS28:SG	2:CD1:CD
11	metal coordination	sing	1:CYS42:SG	2:CD1:CD
12	metal coordination	sing	1:HIS44:ND1	2:CD1:CD
13	metal coordination	sing	1:CYS5:SG	2:CD1:CD
14	metal coordination	sing	1:CYS10:SG	2:CD1:CD
15	metal coordination	sing	1:CYS28:SG	2:CD1:CD
16	metal coordination	sing	1:CYS32:SG	2:CD1:CD

Source organism

Pseudomonas fluorescens Q2-87

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.5 %, Completeness (bb): 93.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.5 % (525 of 550)	95.9 % (279 of 291)	97.6 % (203 of 208)	84.3 % (43 of 51)
Backbone	93.7 % (281 of 300)	92.1 % (93 of 101)	98.0 % (150 of 153)	82.6 % (38 of 46)
Sidechain	98.0 % (293 of 299)	97.9 % (186 of 190)	98.1 % (102 of 104)	100.0 % (5 of 5)
Aromatic	92.1 % (35 of 38)	94.7 % (18 of 19)	89.5 % (17 of 19)
Methyl	77.8 % (14 of 18)	77.8 % (7 of 9)	77.8 % (7 of 9)

1. entity 1

NELRCGCPDC HCKVDPERVF NHDGEAYCSQ ACAEQHPNGE PCPHPDCHCE RS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4 (±0.1), Details 0.5 mM [U-13C; U-15N] metallothionein, 2 mM CADMIUM ION, 50 mM [U-2H] TRIS, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	metallothionein	[U-13C; U-15N]	0.5 (±0.1) mM
2	CADMIUM ION	natural abundance	2 (±0.1) mM
3	TRIS	[U-2H]	50 (±1.0) mM
4	sodium chloride	natural abundance	50 (±1.0) mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4 (±0.1), Details 1 mM metallothionein, 4 mM [U-113Cd] CADMIUM ION, 50 mM [U-2H] TRIS, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
5	metallothionein	natural abundance	1 (±0.1) mM
6	CADMIUM ION	[U-113Cd]	4 (±0.1) mM
7	TRIS	[U-2H]	50 (±1.0) mM
8	sodium chloride	natural abundance	50 (±1.0) mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	150.928 ppm	external	indirect	0.2514495
¹H	DSS	methyl protons	600.23 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	60.82078 ppm	external	indirect	0.1013291

Referencing offset: 0.18 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	150.928 ppm	external	indirect	0.2514495
¹H	DSS	methyl protons	600.23 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	60.82078 ppm	external	indirect	0.1013291

Referencing offset: 0.18 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	150.928 ppm	external	indirect	0.2514495
¹H	DSS	methyl protons	600.23 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	60.82078 ppm	external	indirect	0.1013291

Referencing offset: 0.17 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	150.928 ppm	external	indirect	0.2514495
¹H	DSS	methyl protons	600.23 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	60.82078 ppm	external	indirect	0.1013291

Referencing offset: 0.34 ppm, Outliers: 1 Detail

Release date

2018-07-02

Citation

A histidine-rich Pseudomonas metallothionein with a disordered tail displays higher binding capacity for cadmium than zinc
Habjanic, J., Zerbe, O., Freisinger, E.
Metallomics. (2018), 10, 1415-1429, PubMed 30191219 , DOI 10.1039/c8mt00193f , Abstract