CH/pi hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the beta2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study.

Ozawa T; Okazaki K; Kitaura K

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CH/pi hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the beta2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study.

机译：CH/pi hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the beta2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study.

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We examined CH/pi 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) beta2 adrenergic receptor (beta(2)AR) states. In both states, we found that CH/pi hydrogen bonds were present. Subtle changes in the binding pocket between the active and inactive states of beta(2)AR were observed. Comparison of the CH/pi networks in both states suggests that the networks differ at the beta(2)AR core. Recombination of the CH/pi hydrogen bonds occurred during conversion between the two states. We suggest that CH/pi hydrogen bonds play a key role in ligand recognition and conversion between the active and inactive states.

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《Bioorganic and medicinal chemistry》 |2011年第17期|5231-5237|共7页
作者
Ozawa T; Okazaki K; Kitaura K;
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Kissei Pharmaceutical Company Ltd, Central Research Laboratory, Hotaka, Azumino-City, Nagano-Pref., Japan.;

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正文语种英语
中图分类药学;
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CH/pi hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the beta2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study.

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