Search for allosteric disulfide bonds in NMR structures.
Search for allosteric disulfide bonds in NMR structures.
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DOI：
10.1186/1472-6807-7-49
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发表时间：
2007-07-20
影响因子：
--
通讯作者：
Hogg PJ
中科院分区：
文献类型：
--
作者：
Schmidt B;Hogg PJ
变构二硫键在断裂和/或形成时调节蛋白质功能。它们通常具有-RHStaple构型，其由构成二硫键的五个X角的符号定义。对NMR和X射线蛋白质结构以及精细结构数据集中的所有二硫化物进行了构型和应变能的比较和对比。55，005 NMR结构二硫化物的平均二面角应变能是42，690 X射线结构二硫化物的两倍。此外，所有20种类型的二硫键的能量在NMR结构中高于X射线结构，其中随着二硫键类型的发生率增加，平均应变能呈指数下降。对蛋白质结构的评估表明，在不同的模型中，相同的二硫键可以以不同的构型存在。在X射线结构中罕见的二硫键构型是-LHStaple。在NMR结构中，这种二硫化物的特征在于特别高的势能和非常短的α-碳距离。例如，HIV包膜糖蛋白gp 120受巯基/二硫键交换的调节，并含有可以以-LH Staple构型存在的变构-RH Staple键。二硫化物的哪种形式是功能构型是一个悬而未决的问题。
Allosteric disulfide bonds regulate protein function when they break and/or form. They typically have a -RHStaple configuration, which is defined by the sign of the five chi angles that make up the disulfide bond. All disulfides in NMR and X-ray protein structures as well as in refined structure datasets were compared and contrasted for configuration and strain energy. The mean dihedral strain energy of 55,005 NMR structure disulfides was twice that of 42,690 X-ray structure disulfides. Moreover, the energies of all twenty types of disulfide bond was higher in NMR structures than X-ray structures, where there was an exponential decrease in the mean strain energy as the incidence of the disulfide type increased. Evaluation of protein structures for which there are X-ray and NMR models shows that the same disulfide bond can exist in different configurations in different models. A disulfide bond configuration that is rare in X-ray structures is the -LHStaple. In NMR structures, this disulfide is characterised by a particularly high potential energy and very short α-carbon distance. The HIV envelope glycoprotein gp120, for example, is regulated by thiol/disulfide exchange and contains allosteric -RHStaple bonds that can exist in the -LHStaple configuration. It is an open question which form of the disulfide is the functional configuration.
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