BMRB Entry 26694

Title:
Backbone resonance assignments for S. aureus S1 DHFR complexed with NADPH and Trimethoprim
Deposition date:
2015-10-26
Original release date:
2015-12-01
Authors:
Sahasrabudhe, Parag
Citation:

Citation: Sahasrabudhe, Parag; Withka, Jane. "Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR)"  .

Assembly members:

Assembly members:
S1-DHFR, polymer, 160 residues, Formula weight is not available
entity_NDP, non-polymer, 745.421 Da.
entity_TOP, non-polymer, 290.318 Da.

Natural source:

Natural source:   Common Name: Staphylococcus aureus   Taxonomy ID: 1280   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus aureus

Experimental source:

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

Data sets:
Data typeCount
13C chemical shifts440
15N chemical shifts142
1H chemical shifts142

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1S1-DHFR1
2NADPH2
3TRIMETHOPRIM3

Entities:

Entity 1, S1-DHFR 160 residues - Formula weight is not available

1   THRLEUSERILEILEVALALAHISASPLYS
2   GLNARGVALILEGLYTYRGLNASNGLNLEU
3   PROTRPHISLEUPROASNASPLEULYSHIS
4   ILELYSGLNLEUTHRTHRGLYASNTHRLEU
5   VALMETALAARGLYSTHRPHEGLUSERILE
6   GLYLYSPROLEUPROASNARGARGASNVAL
7   VALLEUTHRASNGLNALASERPHEHISHIS
8   GLUGLYVALASPVALILEASNSERLEUASP
9   GLUILELYSGLULEUSERGLYHISVALPHE
10   ILEPHEGLYGLYGLNTHRLEUTYRGLUALA
11   METILEASPGLNVALASPASPMETTYRILE
12   THRVALILEASPGLYLYSPHEGLNGLYASP
13   THRPHEPHEPROPROTYRTHRPHEGLUASP
14   TRPGLUVALGLUSERSERVALGLUGLYGLN
15   LEUASPGLULYSASNTHRILEPROHISTHR
16   PHELEUHISLEUVALARGARGLYSGLYLYS

Entity 2, NADPH - C21 H30 N7 O17 P3 - 745.421 Da.

1   NDP

Entity 3, TRIMETHOPRIM - C14 H18 N4 O3 - 290.318 Da.

1   TOP

Samples:

sample_1: S1-DHFR, [U-99% 13C; U-99% 15N], 0.250 mM; NADPH 1 mM; Trimethoprim 0.5 mM; HEPES, [U-2H], 10 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 8.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

  • Bruker DRX 600 MHz

Related Database Links:

UNP P0C0P0
AlphaFold Q59908

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