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 26584

Title: Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:FOLATE:NADP+ complex   PubMed: 28737940

Deposition date: 2015-06-02 Original release date: 2018-06-27

Authors: Wright, Peter; Dyson, Jane; Stanfield, Robyn; Fenwick, Bryn; Oyen, David

Citation: Oyen, David; Fenwick, R Bryn; Aoto, Phillip; Stanfield, Robyn; Wilson, Ian; Dyson, H Jane; Wright, Peter. "Defining the Structural Basis for Allosteric Product Release from E. coli Dihydrofolate Reductase Using NMR Relaxation Dispersion"  J. Am. Chem. Soc. 139, 11233-11240 (2017).

Assembly members:
dihydrofolate_reductase, polymer, 159 residues, 18028.2808 Da.
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, non-polymer, 743.405 Da.
FOLIC ACID, non-polymer, 441.397 Da.

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
dihydrofolate_reductase: MISLIAALAVDRVIGMENAM PWNLPADFAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR

Data sets:
Data typeCount
13C chemical shifts229
15N chemical shifts139
1H chemical shifts139

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1dihydrofolate reductase mutation (L28F)1
2NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE2
3FOLIC ACID3

Entities:

Entity 1, dihydrofolate reductase mutation (L28F) 159 residues - 18028.2808 Da.

1   METILESERLEUILEALAALALEUALAVAL
2   ASPARGVALILEGLYMETGLUASNALAMET
3   PROTRPASNLEUPROALAASPPHEALATRP
4   PHELYSARGASNTHRLEUASNLYSPROVAL
5   ILEMETGLYARGHISTHRTRPGLUSERILE
6   GLYARGPROLEUPROGLYARGLYSASNILE
7   ILELEUSERSERGLNPROGLYTHRASPASP
8   ARGVALTHRTRPVALLYSSERVALASPGLU
9   ALAILEALAALACYSGLYASPVALPROGLU
10   ILEMETVALILEGLYGLYGLYARGVALTYR
11   GLUGLNPHELEUPROLYSALAGLNLYSLEU
12   TYRLEUTHRHISILEASPALAGLUVALGLU
13   GLYASPTHRHISPHEPROASPTYRGLUPRO
14   ASPASPTRPGLUSERVALPHESERGLUPHE
15   HISASPALAASPALAGLNASNSERHISSER
16   TYRCYSPHEGLUILELEUGLUARGARG

Entity 2, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE - C21 H28 N7 O17 P3 - 743.405 Da.

1   NAP

Entity 3, FOLIC ACID - C19 H19 N7 O6 - 441.397 Da.

1   FOL

Samples:

sample_1: L28F ecDHFR, [U-100% 13C; U-100% 15N], 1 mM; Folate 18 mM; NADP+ 10 mM; ascorbic acid 5 mM; dithiothreitol 1 mM; KCl 25 mM; KPi 70 mM

sample_conditions_1: pH: 7.6; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1

Software:

CcpNmr_Analysis v2.2, CCPN, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift assignment, peak picking, processing

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 750 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts