Loew G H, Burt S K
Proc Natl Acad Sci U S A. 1978 Jan;75(1):7-11. doi: 10.1073/pnas.75.1.7.
Conformational similarities of Met-enkephalin and its D-Ala2 analogue to rigid opiates were studied by both empirical and quantum mechanical methods. By both methods, conformers with maximum resemblance to rigid opiates have the highest energies. Conformers with the lowest energy had no resemblance to rigid opiates. However, several low and intermediate energy conformers were identified in which at least the NH2-terminal tyrosine residue overlaps with the phenethylamine moiety of rigid opiates and which could equally well accommodate either Gly2 or D-Ala2. The conformer among these with greatest additional resemblance to other binding sites of rigid opiates is proposed as the most likely candidate for an induced fit at the receptor site.
采用经验方法和量子力学方法研究了甲硫氨酸脑啡肽及其D-丙氨酸2类似物与刚性阿片类药物的构象相似性。通过这两种方法,与刚性阿片类药物相似度最高的构象体能量最高。能量最低的构象体与刚性阿片类药物没有相似之处。然而,鉴定出了几种低能量和中等能量的构象体,其中至少NH2末端酪氨酸残基与刚性阿片类药物的苯乙胺部分重叠,并且可以同样好地容纳Gly2或D-Ala2。这些构象体中与刚性阿片类药物其他结合位点额外相似度最高的构象体被认为是受体位点诱导契合的最可能候选者。