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N-乙酰脱氢苯丙氨酸-L-缬氨酸-L-缬氨酸-OCH3的合成、晶体结构及分子构象

Synthesis, crystal structure, and molecular conformation of N-Ac-dehydro-Phe-L-Val-L-Val-OCH3.

作者信息

Narula P, Khandelwal B, Singh T P

机构信息

Department of Biophysics, All India Institute of Medical Sciences, New Delhi.

出版信息

Biopolymers. 1991 Jul;31(8):987-92. doi: 10.1002/bip.360310808.

DOI:10.1002/bip.360310808
PMID:1782359
Abstract

The peptide N-Ac-dehydro-Phe-L-Val-L-Val-OCH3 (C22H31N3O5) was synthesized by the usual workup procedure and finally by coupling the N-Ac-dehydro-Phe-L-Val-OH to valine methyl ester. It was crystallized from its solution in acetonitrile-water mixture at 4 degrees C. The crystals belong to the space group P1 with a = 8.900(3) A, b = 11.135(2) A, c = 12.918(2) A, alpha = 90.36(1) degrees, beta = 110.14(3) 14(3) degrees, V = 1207.7(6) A, 3Z = 2, dm = 1.156(5) Mgm-3, dc = 1.148(5) Mgm-3. The structure was determined by direct methods using SHELXS86. The structure was refined by full-matrix least-squares procedure to an R value of 0.077 for 3916 observed reflections. The molecular dimensions and conformations of the two crystallographically independent molecules are in good agreement. In the dehydro residues, the average C alpha-C beta distance is 1.31(2) A whereas the bond angle C alpha-C beta-C gamma is 132(1) degrees. The average backbone torsion angles are omega 0 = 169(1) degrees, phi 1 = -40(1) degree, psi 1 = -50(1) degree, omega 1 = -177(1) degree, phi 2 = 54(1) degree, psi 2 = 46(1) degree, omega 2 = -174(1) degree, phi 3 = 103(1) degree, psi T3 = -139(1) degree, and theta T3 = -176(1) degree. The acetyl group is in the trans conformation, while the backbone adopts a right-handed and left-handed helical conformation alternatingly.(ABSTRACT TRUNCATED AT 250 WORDS)

摘要

肽N - 乙酰 - 脱氢 - 苯丙氨酸 - L - 缬氨酸 - L - 缬氨酸 - OCH3（C22H31N3O5）通过常规后处理程序合成，最后通过将N - 乙酰 - 脱氢 - 苯丙氨酸 - L - 缬氨酸 - OH与缬氨酸甲酯偶联得到。它从其在乙腈 - 水混合物中的溶液于4℃结晶。晶体属于空间群P1，a = 8.900(3) Å，b = 11.135(2) Å，c = 12.918(2) Å，α = 90.36(1)°，β = 110.14(3)°，V = 1207.7(6) ų，Z = 2，dm = 1.156(5) Mg·m⁻³，dc = 1.148(5) Mg·m⁻³。结构通过使用SHELXS86的直接法确定。通过全矩阵最小二乘法程序对结构进行精修，对于3916个观察反射，R值为0.077。两个晶体学独立分子的分子尺寸和构象吻合良好。在脱氢残基中，平均Cα - Cβ距离为1.31(2) Å，而键角Cα - Cβ - Cγ为132(1)°。平均主链扭转角为ω0 = 169(1)°，φ1 = -40(1)°，ψ1 = -50(1)°，ω1 = -177(1)°，φ2 = 54(1)°，ψ2 = 46(1)°，ω2 = -174(1)°，φ3 = 103(1)°，ψT3 = -139(1)°，θT3 = -176(1)°。乙酰基处于反式构象，而主链交替采用右手和左手螺旋构象。（摘要截断于250字）

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