Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues

NWIPB OpenIR

	Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues
	Ling, Baoping ; Zhang, Rui ; Wang, Zhiguo ; Dong, Lihua ; Liu, Yongjun ; Zhang, Changqiao ; Liu, Chengbu
	2010
发表期刊	MOLECULAR SIMULATION ; Ling, BP; Zhang, R; Wang, ZG; Dong, LH; Liu, YJ; Zhang, CQ; Liu, CB.Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues,MOLECULAR SIMULATION,2010,36(12):929-938
摘要	Experimental studies (M. Mandal, B. Boese, J.E. Barrick, W. C. Winkler and R. R. Breaker, Riboswitches control fundamental biochemical pathways in bacillus subtilis and other bacteria, Cell 113 (2003), pp. 577-586) demonstrated that, besides recognising guanine with high specificity, guanine riboswitch could also bind guanine analogues, but the alteration of every functionalised position on the guanine heterocycle could cause a substantial loss of binding affinity. To investigate the nature of guanine riboswitch recognising metabolites, molecular docking and molecular dynamics simulation were carried out on diverse guanine analogues. The calculation results reveal that (1) most guanine analogues could bind to guanine riboswitch at the same binding pocket, with identical orientations and dissimilar binding energies, which is related to the positions of the functional groups; (2) the two tautomers of xanthine adopt different binding modes, and the enol-tautomer shows similar binding mode and affinity of hypoxanthine, which agrees well with the experimental results and (3) the riboswitch could form stable complexes with guanine analogues by hydrogen bonding contacts with U51 and C74. Particularly, U51 plays an important role in stabilising the complexes.; Experimental studies (M. Mandal, B. Boese, J.E. Barrick, W. C. Winkler and R. R. Breaker, Riboswitches control fundamental biochemical pathways in bacillus subtilis and other bacteria, Cell 113 (2003), pp. 577-586) demonstrated that, besides recognising guanine with high specificity, guanine riboswitch could also bind guanine analogues, but the alteration of every functionalised position on the guanine heterocycle could cause a substantial loss of binding affinity. To investigate the nature of guanine riboswitch recognising metabolites, molecular docking and molecular dynamics simulation were carried out on diverse guanine analogues. The calculation results reveal that (1) most guanine analogues could bind to guanine riboswitch at the same binding pocket, with identical orientations and dissimilar binding energies, which is related to the positions of the functional groups; (2) the two tautomers of xanthine adopt different binding modes, and the enol-tautomer shows similar binding mode and affinity of hypoxanthine, which agrees well with the experimental results and (3) the riboswitch could form stable complexes with guanine analogues by hydrogen bonding contacts with U51 and C74. Particularly, U51 plays an important role in stabilising the complexes.
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/46028
专题	中国科学院西北高原生物研究所
推荐引用方式 GB/T 7714	Ling, Baoping,Zhang, Rui,Wang, Zhiguo,et al. Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues[J]. MOLECULAR SIMULATION, Ling, BP; Zhang, R; Wang, ZG; Dong, LH; Liu, YJ; Zhang, CQ; Liu, CB.Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues,MOLECULAR SIMULATION,2010,36(12):929-938,2010.
APA	Ling, Baoping.,Zhang, Rui.,Wang, Zhiguo.,Dong, Lihua.,Liu, Yongjun.,...&Liu, Chengbu.(2010).Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues.MOLECULAR SIMULATION.
MLA	Ling, Baoping,et al."Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues".MOLECULAR SIMULATION (2010).