Study of the binding mechanism between aptamer GO18-T-d and gonyautoxin 1/4 by molecular simulation.
GTX1/4 can induce the formation of an antiparallel G-quadruplex structure in aptamer GO18-T-d and combine steadily in the groove at the top of the G-quadruplex structure. The complex structures and special induced fit mechanism between aptamer and small molecules provide a reference for aptamer development in molecular diagnostics and therapeutic application.
Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn.
Shunxiang
S
Gao
Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn and Marine Biological Institute, College of Marine Military Medicine, Second Military Medical University, Shanghai 200433, China.
Bo
B
Hu
Department of Laboratory Diagnosis, Changhai Hospital, Second Military Medical University, Shanghai 200433, China.
Xin
X
Zheng
Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn.
Dejing
D
Liu
Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn.
Mingjuan
M
Sun
Chengdu FenDi Technology Co., Ltd, Chengdu 610041, China.
Jiaxiang
J
Qin
Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Food and Environment, Dalian University of Technology, Panjin 124221, China.
Hao
H
Zhou
Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn and Marine Biological Institute, College of Marine Military Medicine, Second Military Medical University, Shanghai 200433, China.
Binghua
B
Jiao
Department of Biochemistry and Molecular Biology, College of Basic Medical Sciences, Second Military Medical University, Shanghai 200433, China. bhjiao@smmu.edu.cn lhwang@smmu.edu.cn.
Lianghua
L
Wang