STRUCTURE OF A CIS-PEPTIDE UNIT - MOLECULAR-CONFORMATION OF CYCLIC DISULFIDE L-CYSTEINYL-L-CYSTEINE
STRUCTURE OF A CIS-PEPTIDE UNIT - MOLECULAR-CONFORMATION OF CYCLIC DISULFIDE L-CYSTEINYL-L-CYSTEINE
复制标题
DOI：
10.1107/s0567740877007778
复制
发表时间：
1977-01-01
影响因子：
1.9
通讯作者：
PULITI, R
中科院分区：
文献类型：
--
作者：
CAPASSO, S;MATTIA, C;PULITI, R
L-半胱氨酰-L-半胱氨酸以正交空间群P212121结晶，a = 8.629（7），B = 23.500（9），c = 5.145（2）。的结构，解决了重原子的方法，通过最小二乘法计算，从963个观察到的反射，修正为R为0.042。该分子含有一个顺式肽单元和一个扭转角为94 °的右手二硫键。关于. sbd. s. sbd. s. sbd邦德所观察到的构象与能量计算预测的比较表明，更好的协议，应通过使用在能量计算的软化势函数的H. cntdot。cntdot.. cntdot.H相互作用。
L-Cysteinyl-L-cysteine crystallizes in the orthorhombic space group P212121 with a = 8.629 (7), b = 23.500 (9), c = 5.145 (2) .ANG.. The structure, solved by the heavy atom method, was refined by least-squares calculations to an R of 0.042, from 963 observed reflexions. The molecule contains a cis-peptide unit and a right-handed disulfide bridge with a torsion angle of 94.degree. about the .sbd.S.sbd.S.sbd. bond. A comparison of the observed conformation with that predicted by energy calculations indicates that a better agreement should be obtained by using in the energy calculation a softened potential function for the H.cntdot..cntdot..cntdot.H interactions.