BMRB Entry 15725

Name: 3J coupling constants related to the chi1-torsions in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough)
Published: 2008-04-22

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15725

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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:

3J coupling constants related to the chi1-torsions in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough)

Deposition date:

2008-04-13

Original release date:

2008-04-22

Authors:

Schmidt, Jurgen; Lohr, Frank

Citation:

Citation: Perez, Carlos; Lohr, Frank; Ruterjans, Heinz; Schmidt, Jurgen. "Self-consistent Karplus parametrization of 3J couplings depending on the polypeptide side-chain torsion chi1" J. Am. Chem. Soc. 123, 7081-7093 (2001).
PubMed: 11459487

Assembly members:

Assembly members:
Flavodoxin, polymer, 147 residues, 16300 Da.
FMN, non-polymer, 456.344 Da.

Natural source:

Natural source: Common Name: Desulfovibrio vulgaris Taxonomy ID: 881 Superkingdom: Bacteria Kingdom: not available Genus/species: Desulfovibrio vulgaris

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pDKFL300

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Flavodoxin: PKALIVYGSTTGNTEYTAET IARELADAGYEVDSRDAASV EAGGLFEGFDLVLLGCSTWG DDSIELQDDFIPLFDSLEET GAQGRKVACFGCGDSSYEYF CGAVDAIEEKLKNLGAEIVQ DGLRIDGDPRAARDDIVGWA HDVRGAI

Data sets:

coupling_constants

Data type	Count
coupling constants	749

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	protein	1
2	ligand	2

Entities:

Entity 1, protein 147 residues - 16300 Da.

1

PRO

LYS

ALA

LEU

ILE

VAL

TYR

GLY

SER

THR

2

THR

GLY

ASN

THR

GLU

TYR

THR

ALA

GLU

THR

3

ILE

ALA

ARG

GLU

LEU

ALA

ASP

ALA

GLY

TYR

4

GLU

VAL

ASP

SER

ARG

ASP

ALA

SER

VAL

5

GLU

ALA

GLY

LEU

PHE

GLU

GLY

PHE

ASP

6

LEU

VAL

LEU

GLY

CYS

SER

THR

TRP

GLY

7

ASP

SER

ILE

GLU

LEU

GLN

ASP

PHE

8

ILE

PRO

LEU

PHE

ASP

SER

LEU

GLU

THR

9

GLY

ALA

GLN

GLY

ARG

LYS

VAL

ALA

CYS

PHE

10

GLY

CYS

GLY

ASP

SER

TYR

GLU

TYR

PHE

11

CYS

GLY

ALA

VAL

ASP

ALA

ILE

GLU

LYS

12

LEU

LYS

ASN

LEU

GLY

ALA

GLU

ILE

VAL

GLN

13

ASP

GLY

LEU

ARG

ILE

ASP

GLY

ASP

PRO

ARG

14

ALA

ARG

ASP

ILE

VAL

GLY

TRP

ALA

15

HIS

ASP

VAL

ARG

GLY

ALA

ILE

Entity 2, ligand - C17 H21 N4 O9 P - 456.344 Da.

1

FMN

Samples:

doubly_labeled: Flavodoxin, [U-98% 13C; U-98% 15N], 2.1 mM; potassium phosphate 10 mM; D2O 5%; H2O 95%

singly_labeled: Flavodoxin, [U-98% 15N], 4.5 mM; potassium phosphate 10 mM; D2O 5%; H2O 95%

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HA[HN,HB](CACO)NH	doubly_labeled	isotropic	sample_conditions_1
3D HACAHB	doubly_labeled	isotropic	sample_conditions_1
3D HNHB	singly_labeled	isotropic	sample_conditions_1
3D HN(CO)HB modified	doubly_labeled	isotropic	sample_conditions_1
3D ct-HMQC-COSY	doubly_labeled	isotropic	sample_conditions_1
3D HCGHA	doubly_labeled	isotropic	sample_conditions_1
3D ct-HTQC-COSY	doubly_labeled	isotropic	sample_conditions_1
3D [15N,1H]-TROSY-HNCG	doubly_labeled	isotropic	sample_conditions_1
3D [15N,1H]-TROSY-HN(CO)CG	doubly_labeled	isotropic	sample_conditions_1
3D HNCO modified	doubly_labeled	isotropic	sample_conditions_1
3D HN(CO)CO	doubly_labeled	isotropic	sample_conditions_1

Software:

UXNMR, Bruker Biospin - collection, processing

jeval, JM Schmidt - coupling constant extraction, data analysis, multiplet simulation

NMR spectrometers:

Bruker DMX 600 MHz
Bruker DRX 800 MHz