BMRB Entry 4073

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4073

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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:

Backbone 1H, 13C and 15N Chemical Shift Assignments for Oxidized Human Ferredoxin

Deposition date:

1997-11-20

Original release date:

2002-04-08

Authors:

Xia, Bin; Volkman, Brian; Markley, John

Citation:

Citation: Xia, Bin; Volkman, Brian; Markley, John. "Evidence for Oxidation-State-Dependent Conformational Changes in Human Ferredoxin from Multinuclear, Multidimensional NMR Spectroscopy" Biochemistry 37, 3965-3973 (1998).

Assembly members:

Assembly members:
human ferredoxin, polymer, 124 residues, 13800 Da.
FE, non-polymer, 55.845 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9609 Superkingdom: not available Kingdom: not available Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: HuFd/pET9a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
human ferredoxin: SSSEDKITVHFINRDGETLT TKGKVGDSLLDVVVENNLDI DGFGACEGTLACSTCHLIFE DHIYEKLDAITDEENDMLDL AYGLTDRSRLGCQICLTKSM DNMTVRVPETVADARQSIDV GKTS

Data sets:

assigned_chemical_shifts
- chemical_shift_assignment

Data type	Count
13C chemical shifts	264
15N chemical shifts	89
1H chemical shifts	185

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HuFd-ox	1
2	2Fe2S	2

Entities:

Entity 1, HuFd-ox 124 residues - 13800 Da.

1

SER

GLU

ASP

LYS

ILE

THR

VAL

HIS

2

PHE

ILE

ASN

ARG

ASP

GLY

GLU

THR

LEU

THR

3

THR

LYS

GLY

LYS

VAL

GLY

ASP

SER

LEU

4

ASP

VAL

GLU

ASN

LEU

ASP

ILE

5

ASP

GLY

PHE

GLY

ALA

CYS

GLU

GLY

THR

LEU

6

ALA

CYS

SER

THR

CYS

HIS

LEU

ILE

PHE

GLU

7

ASP

HIS

ILE

TYR

GLU

LYS

LEU

ASP

ALA

ILE

8

THR

ASP

GLU

ASN

ASP

MET

LEU

ASP

LEU

9

ALA

TYR

GLY

LEU

THR

ASP

ARG

SER

ARG

LEU

10

GLY

CYS

GLN

ILE

CYS

LEU

THR

LYS

SER

MET

11

ASP

ASN

MET

THR

VAL

ARG

VAL

PRO

GLU

THR

12

VAL

ALA

ASP

ALA

ARG

GLN

SER

ILE

ASP

VAL

13

GLY

LYS

THR

SER

Entity 2, 2Fe2S - Fe - 55.845 Da.

1

FE

Samples:

sample_one: human ferredoxin, [U-99.8% 15N], 1 – 2 mM; Tris-HCl 50 mM

sample_two: human ferredoxin, [U-99% 13C; U-99.8% 15N], 1 – 2 mM; Tris-HCl 50 mM

sample_conditions_HuFd-ox: pH: 7.4; temperature: 295 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D_1H-15N_HSQC	not available	not available	sample_conditions_HuFd-ox
3D_HNCO	not available	not available	sample_conditions_HuFd-ox
3D_HNCA	not available	not available	sample_conditions_HuFd-ox
3D_HN(CO)CA	not available	not available	sample_conditions_HuFd-ox
3D_HNCACB	not available	not available	sample_conditions_HuFd-ox
3D_CBCA(CO)NH	not available	not available	sample_conditions_HuFd-ox
3D_HCACO	not available	not available	sample_conditions_HuFd-ox
3D_15N-TOCSYd	not available	not available	sample_conditions_HuFd-ox
3D_15N-NOESYd	not available	not available	sample_conditions_HuFd-ox
3D_15N-TOCSYe	not available	not available	sample_conditions_HuFd-ox
3D_15N-NOESY	not available	not available	sample_conditions_HuFd-ox

Software:

FELIX v2.30 & 95.0, Molecular Simulations, San Diego, CA - used for all FT of data

Peakpick v1.1, Molecular Simulations, San Diego, CA - used for peakpicking all data

PPFLX v1.1, Molecular Simulations, San Diego, CA - used for peakpicking all data

NMR spectrometers:

Bruker DMX500 500 MHz
Bruker DMX600 600 MHz
Bruker DMX750 750 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks