Title : Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis.

Pub. Date : 2014 Aug 14

PMID : 24962153






11 Functional Relationships(s)
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1 Ligand induced change of beta2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis. Water adrenoceptor beta 2 Homo sapiens
2 The reported crystal structures of beta2 adrenergic receptor (beta2AR) reveal that the open and closed states of the water channel are correlated with the inactive and active conformations of beta2AR. Water adrenoceptor beta 2 Homo sapiens
3 The reported crystal structures of beta2 adrenergic receptor (beta2AR) reveal that the open and closed states of the water channel are correlated with the inactive and active conformations of beta2AR. Water adrenoceptor beta 2 Homo sapiens
4 The reported crystal structures of beta2 adrenergic receptor (beta2AR) reveal that the open and closed states of the water channel are correlated with the inactive and active conformations of beta2AR. Water adrenoceptor beta 2 Homo sapiens
5 However, more details about the process by which the water channel states are affected by the active to inactive conformational change of beta2AR remain illusive. Water adrenoceptor beta 2 Homo sapiens
6 The simulation results show that inverse agonist ICI 118,551 can induce water channel opening during the conformational transition of beta2AR. Water adrenoceptor beta 2 Homo sapiens
7 States S1, S2 and S5, which represent the active conformation of beta2AR, show that the water channel is in the closed state, while states S4 and S6, which correspond to the intermediate state conformation of beta2AR, indicate the water channel opens gradually. Water adrenoceptor beta 2 Homo sapiens
8 States S1, S2 and S5, which represent the active conformation of beta2AR, show that the water channel is in the closed state, while states S4 and S6, which correspond to the intermediate state conformation of beta2AR, indicate the water channel opens gradually. Water adrenoceptor beta 2 Homo sapiens
9 States S1, S2 and S5, which represent the active conformation of beta2AR, show that the water channel is in the closed state, while states S4 and S6, which correspond to the intermediate state conformation of beta2AR, indicate the water channel opens gradually. Water adrenoceptor beta 2 Homo sapiens
10 State S7, which represents the inactive structure of beta2AR, corresponds to the full open state of the water channel. Water adrenoceptor beta 2 Homo sapiens
11 The opening mechanism of the water channel is involved in the ligand-induced conformational change of beta2AR. Water adrenoceptor beta 2 Homo sapiens