Further computational studies on the conformation of 1,5-dihydrolumiflavin.
Further computational studies on the conformation of 1,5-dihydrolumiflavin.
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对 1,5-二氢亮黄素构象的进一步计算研究。
DOI：
10.1089/15230860152664948
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发表时间：
2001
期刊：
影响因子：
--
通讯作者：
Rizzo,CJ
中科院分区：
文献类型：
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作者：
Rizzo,CJ
The optimized geometry of 1,5-dihydrolumiflavin has been calculated using density functional theory (DFT). Reduced lumiflavin was found to be bent along the N5-N10 axis, 25° from planarity, which is nearly the same as previously reported restricted Hartree-Fock (RHF) calculations, which predict a bending angle of 27°. The major difference in the DFT calculation is that the N10 methyl group adopts a more pseudoequatorial disposition and is only bent 13° above the plane of the isoalloxazine ring system as opposed to 59° in the RHF calculations. These computational results are compared with x-ray crystal structures of flavin models and flavoproteins. DFT calculation of 1,5-dihydroisoalloxazine resulted in a more modestly bent geometry of 17°. This indicates that both electronic and steric interactions of the N10 methyl group of reduced lumiflavin contribute to the bent geometry.
