EMAIL THIS PAGE TO A FRIEND

Bioorganic & medicinal chemistry

CH/π hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the β2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study.


PMID 21820903

Abstract

We examined CH/π hydrogen bonds using an ab initio fragment molecular orbital (FMO) method, combined with the CHPI program, to evaluate complexes of active (bound with agonist 1) and inactive (bound with inverse agonist 2) β2 adrenergic receptor (β(2)AR) states. In both states, we found that CH/π hydrogen bonds were present. Subtle changes in the binding pocket between the active and inactive states of β(2)AR were observed. Comparison of the CH/π networks in both states suggests that the networks differ at the β(2)AR core. Recombination of the CH/π hydrogen bonds occurred during conversion between the two states. We suggest that CH/π hydrogen bonds play a key role in ligand recognition and conversion between the active and inactive states.

Related Materials

Product #

Image

Description

Molecular Formula

Add to Cart

53787
Carazolol, analytical standard
C18H22N2O2