BMRB Entry 16579

Title:
2J coupling constants in oxidized Flavodoxin from Desulfovibrio vulgaris (Hildenborough)
Deposition date:
2009-10-25
Original release date:
2010-02-08
Authors:
Schmidt, Jurgen; Lohr, Frank
Citation:

Citation: Schmidt, Jurgen; Hua, Yixun; Lohr, Frank. "Correlation of (2)J couplings with protein secondary structure."  Proteins 78, 1544-1562 (2010).
PubMed: 20131375

Assembly members:

Assembly members:
Flavodoxin, polymer, 147 residues, 15693.0 Da.
FMN, non-polymer, 456.344 Da.

Natural source:

Natural source:   Common Name: Desulfovibrio vulgaris   Taxonomy ID: 882   Superkingdom: Eubacteria   Kingdom: not available   Genus/species: Desulfovibrio vulgaris

Experimental source:

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

Data sets:
Data typeCount
coupling constants536

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1protein1
2ligand2

Entities:

Entity 1, protein 147 residues - 15693.0 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:

sample_1: Flavodoxin, [U-98% 13C; U-98% 15N], 2.1 mM; potassium phosphate 10 mM; D2O, [U-2H], 5%; H2O 95%

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

Experiments:

NameSampleSample stateSample conditions
3D Ca-coupled [15N,1H]-TROSY-HNCOsample_1isotropicsample_conditions_1
2D IPAP-type HN(CO-a/b-NCa-J)-TROSYsample_1isotropicsample_conditions_1
2D IPAP-type HN(a/b-NCO-J)-TROSYsample_1isotropicsample_conditions_1
3D Ha-coupled ct-[15N,1H]-TROSY-iHNCAsample_1isotropicsample_conditions_1
3D quantitative J-correlated [15N,1H]-TROSY-HNCsample_1isotropicsample_conditions_1

Software:

xwinnmr, Bruker Biospin - collection, processing

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

NMR spectrometers:

  • Bruker DRX 500 MHz
  • Bruker Avance 700 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 15724 15725 15904
PDB
GB AAA23367 AAS97152 ABM27599 ADP87615
PRF 1501261A 1804236A
REF WP_010939949 WP_011791702 YP_011892
SP P00323
AlphaFold P00323