BMRB Entry 5271

Name: Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx
Published: 2003-01-14

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5271

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx

Deposition date:

2002-02-01

Original release date:

2003-01-14

Authors:

Goodfellow, Brian

Citation:

Citation: Goodfellow, Brian; Nunes, Sofia; Rusnak, Frank; Moura, Isabel; Ascenso, Carla; Moura, Jose; Volkman, Brian; Markley, John. "Zinc substituted Desulfovibrio gigas desulforedoxin: resolving subunit degeneracy with non-symmetric pseudocontact shifts " Protein Sci. 11, 2464-2470 (2002).
PubMed: 12237467

Assembly members:

Assembly members:
desulforedoxin, polymer, 36 residues, 4000 Da.
ZN, non-polymer, 65.409 Da.
FE2, non-polymer, 55.845 Da.

Natural source:

Natural source: Common Name: Desulfovibrio gigas Taxonomy ID: 879 Superkingdom: Bacteria Kingdom: not available Genus/species: Desulfovibrio gigas

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
desulforedoxin: ANEGDVYKCELCGQVVKVLE EGGGTLVCCGEDMVKQ

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1
- chemical_shift_set_2

Data type	Count
1H chemical shifts	101
13C chemical shifts	48
15N chemical shifts	50

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	desulforedoxin, chain A	1
2	desulforedoxin, chain B	1
3	iron ion, 1	3
4	zinc ion, 1	2

Entities:

Entity 1, desulforedoxin, chain A 36 residues - 4000 Da.

1

ALA

ASN

GLU

GLY

ASP

VAL

TYR

LYS

CYS

GLU

2

LEU

CYS

GLY

GLN

VAL

LYS

VAL

LEU

GLU

3

GLU

GLY

THR

LEU

VAL

CYS

GLY

4

GLU

ASP

MET

VAL

LYS

GLN

Entity 3, iron ion, 1 - Fe - 55.845 Da.

1

FE2

Entity 2, zinc ion, 1 - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: desulforedoxin 2.0 mM; ZINC (II) ION 1.0 mM; IRON (II) ION 1.0 mM

sample_cond: pH: 7.2; temperature: 303.0 K

Experiments:

Name	Sample	Sample state	Sample conditions
1H-15N HSQC	sample_1	not available	sample_cond
1H-15N TOCSY	sample_1	not available	sample_cond
1H-15N NOESY	sample_1	not available	sample_cond
1H-13C HSQC	sample_1	not available	sample_cond
HNCA	sample_1	not available	sample_cond

Software:

NMRPipe - data processing

Sparky v3.100 - peak assignment

NMR spectrometers:

Bruker DMX 600 MHz
Bruker DMX 750 MHz

GenBank	AAA23365
SWISS-PROT	P00273
PDB	1DHG 1DXG 1CFW 1DCD
BMRB	5249 5260