Backbone Nuclear Magnetic Resonance Assignment of Human Deoxyuridine 5'-Triphosphate

Supporting Information

Backbone Nuclear Magnetic Resonance Assignment of Human deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)

Johan Isakssona*; Esmeralda Woestenenkb; Christer Sahlberg b; Tatiana Agbackb;

aDrug Discovery and Design, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.

bMedivir AB, PO Box 1086,SE-14122 Huddinge, Sweden.

* To whom correspondence should be addressed. Email,

‡Abbreviations: dUTP, deoxy-uracil triphosphate; NMR, nuclear magnetic resonance; NOESY, nuclear Overhauser effect spectroscopy; NOE, nuclear Overhauser effect; HSQC, Heteronuclear Single Quantum Coherence; TOCSY, total correlation spectroscopy.

†The human dUTPase assignment has been deposited to the BioMagResBank, accession codes: 18665 and 18666.

Fig. S1 1H,15N Watergate HSQC spectrum of human dUTPase acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer

Fig. S2 1H,15N Watergate HSQC spectrum of human dUTPase in complex with dUPNPP acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer

Fig. S3 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Gly labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample

Fig. S4 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Lys labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample

Fig. S5 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Gln labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample

Fig. S6 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Arg labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample

Fig. S7 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Val labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample

Fig. S8 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Ala labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample

Fig. S9 1H,15N Watergate HSQC spectrum of specifically 15N/13C-Phe labeled human dUTPase in complex with the non-public commercial ligand MV077240 acquired in 9:1 D2O:H2O, 310 K, pH 7.0, 50 mM phosphate buffer. The spectrum has been superimposed on that of the uniformly 15N/13C/2H-labeled sample.