Abstract
Molecular dynamics simulations of the glutathione S-transferase (GST) dimer in the absence or the presence of glutathione were carried out in order to investigate the binding effects of glutathione on the dynamical structure and thermal stability of the GST dimer in water. Enhanced local fluctuations in the GST dimer backbone were observed in the absence of glutathione. The hydrogen bonds formed between glutathione and the GST dimer were changed in the absence of glutathione, and these hydrogen bonds mediate the binding between the subunits of the GST dimer. The free energy analysis showed that the hydrogen bonds between glutathione and the GST dimer largely contribute to the binding energy of glutathione and the thermal stability of the glutathione-GST dimer.
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Rossjohn J, McKinstry WJ, Oakley AJ, Verger D, Flangan J, Chelvanayagam G, Tan K, Coard PG, Parker MW (1998) Structure 6:309–322
Board PG, Barker RT, Chelvanayagam G, Jermiin LS (1997) Structure 6:309–322
Mannervik B, Alin P, Guthenberg C, Jensson H, Tahir MK, Warholm M, Jorncall H (1985) Proc Natl Acad Sci U S A 82:7202–7206
Meyer DJ, Close B, Pemble SE, Gilmore KS, Fraser GM, Ketter B (1991) Biochem J 274:409–414
Meyer D, Thomas M (1995) Biochem J 311:739–742
Pemble SE, Wardle AF, Taylor JB (1996) Eur J Biochem 220:645–661
Ketterer B, Coles B, Meyer DJ (1983) Environ Heal Perspect 49:59–69
Armstrong RN (1991) Chem Res Toxicol 4:131–140
Caccuri AM, Antonini G, Board PG, Flanagan J, Parker MW, Paolesse R, Turella P, Federici G, Bello ML, Ricci G (2001) J Bio Chem 276:5427–5431
Caccuri AM, Antonini G, Nicotra M, Battistoni A, Bello ML, Board PG, Parker MW, Ricci G (1997) J Bio Chem 272:29681–29686
Stella L, Nicotra M, Ricci G, Rosato N, Di lorio EE (1999) Proteins Struct Funct Bioinform 37:1–9
Stella L, Di lorio EE, Nicotra M, Ricci G (1999) Proteins Struct Funct Bioinform 37:10–19
Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR (1984) J Chem Phys 81:3684–3690
Cornell WD, Cieplak P, Fould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179
Jorgensen W, Chandrasekhar J, Madura J, Impey R, Klein M (1983) J Chem Phys 79:926
Jack K (2006) Structure in protein chemistry. Garland Science, New York
Besler BH, Merz KM Jr, Kollman PA (1990) J Comp Chem 11:431
Darden T, York D, Pedersen L (1993) J Chem Phys 100:2364
Essmann U, Perea L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) J Chem Phys 103:8577
Sigalov G, Fenley A, Onufriv A (2006) J Chem Phys 124:124902
Sigalov G, Scheffel P, Onufriv A (2005) J Chem Phys 122:14511
Karplus M, Kushick JN (1981) Macromolecules 14:325–332
Acknowledgments
Some of the calculations were performed using the computational resources at JAIST and Research Center for Computational Science, Okazaki, Japan. This research was supported by CREST (Core Research for Evolutional Science and Technology), Japan Science and Technology Agency (JST), and Grant-in-Aid for Young Scientists B (23750008).
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Omae, Y. et al. (2012). Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione. In: Nishikawa, K., Maruani, J., Brändas, E., Delgado-Barrio, G., Piecuch, P. (eds) Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5297-9_32
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DOI: https://doi.org/10.1007/978-94-007-5297-9_32
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