Automated analysis of large sets of heteronuclear correlation spectra in NMR-based drug discovery

Journal of Medicinal Chemistry

Volumn 45, Issue 26, 2002, Pages 5649-5654

  Damberg, Charlotta S ^a   Orekhov, Vladislav Yu ^a   Billeter, Martin ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BARNASE; LIGAND; PROTEIN DERIVATIVE; RIBONUCLEASE;

ARTICLE; AUTOMATION; COMPARATIVE STUDY; DRUG SCREENING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

5'-GUANYLIC ACID; BACTERIAL PROTEINS; DRUG DESIGN; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; NITROGEN ISOTOPES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RIBONUCLEASES;

EID: 0037137617     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm020866a     Document Type: Article

References (15)

1. Stockman, B. J. NMR spectroscopy as a tool for structure-based drug design. Prog. Nucl. Magn. Reson. Spectrosc. 1998, 33, 109-151.
2. Moore, J. M. NMR Screening in drug discovery. Curr. Opin. Biotechnol. 1999, 10, 54-58.
3. Hajduk, P. J.; Gerfin, T.; Meadows, R. P.; Fesik, S. W. NMR based screening in drug discovery. Q. Rev. Biophys. 1999, 32, 211-240.
4. Shuker, S. B.; Hajduk, P. J.; Meadows, R. P.; Fesik, S. W. Discovering high-affinity ligands for proteins: SAR by NMR. Science 1996, 274, 1531-1534.
5. Hajduk, P. J.; Bures, M.; Praestgaard, J.; Fesik, S. W. Privileged molecules for protein binding identified from NMR-based screening. J. Med. Chem. 2000, 43, 3443-3447.
6. Orekhov, V. Yu.; Ibraghimov, I. V.; Billeter, M. MUNIN: A new approach to multi-dimensional NMR spectra interpretation. J. Biomol. NMR 2001, 20, 49-60.
7. Fersht, A. R. Protein folding and stability: The pathway of folding of barnase. FEBS Lett. 1993, 325, 5-16.
8. Axe, D. D.; Foster, N. W.; Fersht, A. R. A search for single substitutions that eliminate enzymatic function in a bacterial ribonuclease. Biochemistry 1998, 37, 7157-7166.
9. 15N resonance assignments for barnase. Appl. Magn. Reson. 2001, 21, 195-201.
10. Meiering, E. M.; Bycroft, M.; Lubienski, M. J.; Fersht, A. R. Structure and Dynamics of Barnase Complexed with 3′-GMP Studied by NMR Spectroscopy, Biochemistry 1993, 32, 10975-10987.
11. Korzhnev, D. M.; Ibraghimov, I. V.; Billeter, M.; Orekhov, V. Yu. MUNIN: application of three-way decomposition to the analysis of heteronuclear NMR relaxation data. J. Biomol. NMR 2001, 21, 263-268.
12. Schulga, A.; Kurbanov, F.; Kirpichnikov, M.; Protasevich, I.; Lobachev, V.; Ranjbar, B.; Chekhov, V.; Polyakov, K.; Engelborghs, Y.; Makarov, A. Comparative study of binase and barnase: Experience in chimeric ribonucleases. Protein Eng. 1998, 11, 775-782.
13. Kay, L. E.; Keifer, P.; Saarinen, T. Pure absorption gradient enhanced heteronuclear single quantum correlation spectroscopy with improved sensitivity. J. Am. Chem. Soc. 1992, 114, 10663-10065.
14. Schleucher, J.; Schwendinger, M.; Sattler, M.; Schmidt, P.; Schedletzky, O.; Glaser, S. J.; Sørensen, O. W.; Griesinger, C. A general enhancement scheme in heteronuclear multidimensional NMR employing pulsed field gradients. J. Biomol. NMR 1994, 4, 301-306.
15. Hajduk, P. J.; Boyd, S.; Nettesheim, D.; Nienaber, V.; Severin, J.; Smith, R.; Davidson, D.; Rockway, T.; Fesik, S. W. Identification of novel inhibitors of urokinase via NMR-based screening. J. Med. Chem. 2000, 43, 3862-3866.