BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 15724

Title: 3J coupling constants related to the phi-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: Schmidt, Jurgen; Blumel, Markus; Lohr, Frank; Ruterjans, Heinz. "Self-consistent 3J coupling analysis for the joint calibration of Karplus coefficients and evaluation of torsion angles"  J. Biomol. NMR 14, 1-12 (1999).

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

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

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

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

Data sets:
Data typeCount
coupling constants800

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1protein1
2ligand2

Entities:

Entity 1, protein 147 residues - 16300 Da.

1   PROLYSALALEUILEVALTYRGLYSERTHR
2   THRGLYASNTHRGLUTYRTHRALAGLUTHR
3   ILEALAARGGLULEUALAASPALAGLYTYR
4   GLUVALASPSERARGASPALAALASERVAL
5   GLUALAGLYGLYLEUPHEGLUGLYPHEASP
6   LEUVALLEULEUGLYCYSSERTHRTRPGLY
7   ASPASPSERILEGLULEUGLNASPASPPHE
8   ILEPROLEUPHEASPSERLEUGLUGLUTHR
9   GLYALAGLNGLYARGLYSVALALACYSPHE
10   GLYCYSGLYASPSERSERTYRGLUTYRPHE
11   CYSGLYALAVALASPALAILEGLUGLULYS
12   LEULYSASNLEUGLYALAGLUILEVALGLN
13   ASPGLYLEUARGILEASPGLYASPPROARG
14   ALAALAARGASPASPILEVALGLYTRPALA
15   HISASPVALARGGLYALAILE

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

Experiments:

NameSampleSample stateSample conditions
constant-time J-modulated 1H,15N HMQCsingly_labeledisotropicsample_conditions_1
3D heteronuclear relayed E.COSYdoubly_labeledisotropicsample_conditions_1
3D CO-coupled (H)CANNHdoubly_labeledisotropicsample_conditions_1
3D Cb-coupled (H)CANNHdoubly_labeledisotropicsample_conditions_1
3D HN-coupled HNCACBdoubly_labeledisotropicsample_conditions_1
3D Ha-coupled H(N)CA,CO-E.COSYdoubly_labeledisotropicsample_conditions_1
3D CO-coupled (H)NCAHAdoubly_labeledisotropicsample_conditions_1
3D CO-coupled H(N)CA,CO-E.COSYdoubly_labeledisotropicsample_conditions_1
3D Cb-coupled H(N)CA,CO-E.COSYdoubly_labeledisotropicsample_conditions_1
3D CO-coupled HNCACBdoubly_labeledisotropicsample_conditions_1

Software:

UXNMR, Bruker Biospin - collection, processing

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

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker AMX 600 MHz

Related Database Links:

BMRB 15725 15904 16579
PDB
GB AAA23367 AAS97152 ABM27599 ADP87615
PRF 1501261A 1804236A
REF WP_010939949 WP_011791702 YP_011892
SP P00323
AlphaFold P00323