Laboratory for the Structure of Matter, Naval Research Laboratory, Washington, D. C. 20375.
Proc Natl Acad Sci U S A. 1981 Feb;78(2):681-5. doi: 10.1073/pnas.78.2.681.
The cyclic hexapeptides (Gly-L-Pro-L-Pro-Gly-L-Pro-L-Pro) in the (peptide-Mg-peptide)(2+) complex have nearly identical asymmetric conformations. Each has two cis Pro-Pro linkages and lacks any intraring hydrogen bonds. The Mg(2+) ion forms six ligands in a regular octahedral array with the carbonyl oxygen atoms of the two Gly residues and one Pro residue of each peptide. The "sandwich" complex has an approximate 2-fold rotation axis through the Mg(2+) relating the two peptide moieties. Cyclo(Gly-Pro-Pro-Gly-Pro-Pro)(2)Mg(ClO(4))(2). 4C(2)H(3)CN crystallizes in space group P3(1) with a = b = 15.744(4) A, c = 24.002(6) A, gamma = 120 degrees , and Z = 3. A highlight of the structure determination is the ready location of the Mg self-vector in a Harker section and the development of the entire structure by use of the tangent formula starting with the known position of the Mg atom.
在 (peptide-Mg-peptide)(2+) 配合物中的环状六肽 (Gly-L-Pro-L-Pro-Gly-L-Pro-L-Pro) 具有几乎相同的不对称构象。每个都有两个顺式 Pro-Pro 键,并且没有任何环内氢键。Mg(2+) 离子与每个肽的两个 Gly 残基和一个 Pro 残基的羰基氧原子形成一个规则的八面体配位,形成六个配体。“三明治”配合物通过 Mg(2+) 形成一个近似 2 重旋转轴,将两个肽部分联系起来。环 (Gly-Pro-Pro-Gly-Pro-Pro)(2)Mg(ClO(4))(2). 4C(2)H(3)CN 在空间群 P3(1)中结晶,a = b = 15.744(4)A,c = 24.002(6)A,γ = 120 度,Z = 3。结构测定的一个亮点是在 Harker 截面中很容易定位 Mg 自身向量,并且从已知的 Mg 原子位置开始,使用切线公式发展整个结构。