Inhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes.

Wagner A, Le TA, Brennich M, Klein P, Bader N, Diehl E, Paszek D, Weickhmann AK, Dirdjaja N, Krauth-Siegel RL, Engels B, Opatz T, Schindelin H, Hellmich UA
Angew Chem Int Ed Engl (2019 Jan 3)
PMID: 30605929
doi: 10.1002/anie.201810470 		Submitted to SASBDB: 2018 Sep 6
Published in SASBDB:

SASDEY3 – Tryparedoxin, reduced state

Tryparedoxin experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 6.8 nm
VolumePorod 27 nm3

SASDEZ3 – Tryparedoxin, oxidized state

Tryparedoxin experimental SAS data
GASBOR model
Sample: Tryparedoxin monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 6.5 nm
VolumePorod 27 nm3

SASDE24 – Tryparedoxin, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Tryparedoxin experimental SAS data
SASREF MX model
Sample: Tryparedoxin, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 2.0 nm
Dmax 6.9 nm
VolumePorod 45 nm3

SASDE34 – Tryparedoxin W39A, reduced state

Tryparedoxin W39A experimental SAS data
OTHER model
Sample: Tryparedoxin W39A monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 5.5 nm
VolumePorod 23 nm3

SASDE44 – Tryparedoxin W39A, oxidized state

Tryparedoxin W39A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin W39A monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 5.5 nm
VolumePorod 23 nm3

SASDE54 – Tryparedoxin W39A, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Tryparedoxin W39A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin W39A, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 5.8 nm
VolumePorod 26 nm3

SASDE64 – Tryparedoxin W70A, reduced state

Tryparedoxin W70A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin W70A monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 4.9 nm
VolumePorod 26 nm3

SASDE74 – Tryparedoxin W70A, oxidized state

Tryparedoxin W70A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin W70A monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.7 nm
Dmax 7.7 nm
VolumePorod 31 nm3

SASDE84 – Tryparedoxin W70A, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Tryparedoxin W70A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin W70A, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 2.0 nm
Dmax 7.2 nm
VolumePorod 42 nm3

SASDE94 – Tryparedoxin I109A, reduced state

Tryparedoxin I109A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin I109A monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 6.0 nm
VolumePorod 25 nm3

SASDEA4 – Tryparedoxin I109A, oxidized state

Tryparedoxin I109A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin I109A monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.7 nm
Dmax 4.3 nm
VolumePorod 27 nm3

SASDEB4 – Tryparedoxin I109A, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Tryparedoxin I109A experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin I109A, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 2.0 nm
Dmax 6.7 nm
VolumePorod 42 nm3

SASDEF4 – Tryparedoxin K102E, reduced state

Tryparedoxin K102E experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin K102E monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 6.0 nm
VolumePorod 29 nm3

SASDEG4 – Tryparedoxin K102E, oxidized state

Tryparedoxin K102E experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin K102E monomer, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.6 nm
Dmax 4.3 nm
VolumePorod 26 nm3

SASDEH4 – Tryparedoxin K102E, in the presence of inhibitor CFT (2-(chloromethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one)

Tryparedoxin K102E experimental SAS data
PDB (PROTEIN DATA BANK) model
Sample: Tryparedoxin K102E, 16 kDa Trypanosoma brucei brucei protein
Buffer: 10 mM HEPES pH 7.5, 50 mM NaCl, pH: 7.5
Experiment: SAXS data collected at BM29, ESRF on 2018 May 31
RgGuinier 1.8 nm
Dmax 6.2 nm
VolumePorod 37 nm3