A computational study on the stability of the protonated Schiff base of retinal in rhodopsin

被引：24
|
作者：
Yamada, A
Kakitani, T
Yamamoto, S
Yamato, T
机构：
[1] Nagoya Univ, Grad Sch Sci, Dept Phys, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[2] Chukyo Univ, Fac Liberal Arts, Showa Ku, Nagoya, Aichi 4668666, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 366卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(02)01649-4
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We investigated the effect of amino acids in rhodopsin on the protonation state of the Schiff base (SB) retinal. We constructed a model system consisting of SB retinal, Glul 13 (counterion), and eight residues. For this model, we considered two states of the SB retinal, namely, the protonated/deprotonated state. We then performed ab initio, MO calculations at the RHF/6-31g* level. As a result, the protonated state was stabler than the deprotonated state. Interestingly, we observed an additive rule for the contribution to the stabilization energy due to each amino acid. Above all, it turned out that Ser186 and Cys187 play a significant role in the stability. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：670 / 675
页数：6
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