Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

• Published in: Chemical biology & drug design Vol. 92; no. 1; pp. 1221 - 1231
• Main Authors: Bai, Qifeng, Pérez‐Sánchez, Horacio, Shi, Zhuoyu, Li, Lanlan, Shi, Danfeng, Liu, Huanxiang, Yao, Xiaojun
• Format: Journal Article
• Language: English
• Published: England 01.07.2018
• Subjects: GPCR; human orexin receptor type 2; MMGBSA; molecular dynamics simulations; QM/MM; molecular dynamics simulations; GPCR; MMGBSA; QM/MM; human orexin receptor type 2

The FDA approved drug suvorexant binds to the horseshoe shape pocket of OX2R with the boat conformation. The horseshoe shape pocket plays an important role on the biological activity of OX2R in the cell membrane. To study the binding mechanism between the horseshoe shape pocket of OX2R and boat conf...