BMRB Entry 34282

Name: Cadmium(II) form of full-length metallothionein from Pseudomonas fluorescens Q2-87 (PflQ2 MT)
Published: 2018-09-13

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PDB ID: 6grv
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34282
MolProbity Validation Chart

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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: Cadmium(II) form of full-length metallothionein from Pseudomonas fluorescens Q2-87 (PflQ2 MT) PubMed: 30191219

Deposition date: 2018-06-12 Original release date: 2018-09-13

Authors: Habjanic, J.; Zerbe, O.; Freisinger, E.

Citation: Habjanic, J.; Zerbe, O.; Freisinger, E.. "A histidine-rich Pseudomonas metallothionein with a disordered tail displays higher binding capacity for cadmium than zinc." Metallomics 10, 1415-1429 (2018).

Assembly members:
entity_1, polymer, 81 residues, 8822.591 Da.
entity_CD, non-polymer, 112.411 Da.

Natural source: Common Name: Pseudomonas fluorescens Q2-87 Taxonomy ID: 1038922 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas fluorescens

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

Entity Sequences (FASTA):
entity_1: NELRCGCPDCHCKVDPERVF NHDGEAYCSQACAEQHPNGE PCPAPDCHCERSGKVGGRDI TNNQLDEALEETFPASDPIS P

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	309
15N chemical shifts	85
1H chemical shifts	489

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

Entities:

Entity 1, entity_1 81 residues - 8822.591 Da.

1

ASN

GLU

LEU

ARG

CYS

GLY

CYS

PRO

ASP

CYS

2

HIS

CYS

LYS

VAL

ASP

PRO

GLU

ARG

VAL

PHE

3

ASN

HIS

ASP

GLY

GLU

ALA

TYR

CYS

SER

GLN

4

ALA

CYS

ALA

GLU

GLN

HIS

PRO

ASN

GLY

GLU

5

PRO

CYS

PRO

ALA

PRO

ASP

CYS

HIS

CYS

GLU

6

ARG

SER

GLY

LYS

VAL

GLY

ARG

ASP

ILE

7

THR

ASN

GLN

LEU

ASP

GLU

ALA

LEU

GLU

8

GLU

THR

PHE

PRO

ALA

SER

ASP

PRO

ILE

SER

9

PRO

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

1

CD

Samples:

sample_1: metallothionein, [U-13C; U-15N], 0.5 ± 0.1 mM; cadmium ion 2 ± 0.1 mM; TRIS, [U-2H], 50 ± 1 mM; sodium chloride 50 ± 1 mM

sample_2: metallothionein 1.5 ± 0.1 mM; cadmium ion, U-113CD, 6 ± 0.1 mM; TRIS, [U-2H], 50 ± 1 mM; sodium chloride 50 ± 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 300 K

sample_conditions_2: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 320 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-113Cd HSQC-TOCSY	sample_2	isotropic	sample_conditions_2
1D 113Cd	sample_2	isotropic	sample_conditions_2
2D (HB)CB(CGCDCE)HE	sample_1	isotropic	sample_conditions_1
2D (HB)CB(CGCD)HD	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v4.0, Bruker Biospin - collection

TOPSPIN v3.5, Bruker Biospin - processing

CARA v1.9.1, Keller and Wuthrich - chemical shift assignment

UNIO`10 v2.02, Hermann - peak picking

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

X-PLOR NIH v4.0, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

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

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts