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肽的设计：一种3(10)-螺旋肽N-Boc-L-苯丙氨酸-脱氢苯丙氨酸-L-缬氨酸-L-苯丙氨酸-脱氢苯丙氨酸-L-缬氨酸-OCH3的晶体结构和分子结构

Design of peptides: crystal and molecular structure of a 3(10)-helical peptide N-Boc-L-Phe-dehydro-Phe-L-Val-L-Phe-dehydro-Phe-L-Val-OCH3.

作者信息

Padmanabhan B, Singh T P

机构信息

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

出版信息

Biopolymers. 1993 Apr;33(4):613-9. doi: 10.1002/bip.360330410.

DOI:10.1002/bip.360330410
PMID:8467067
Abstract

Highly specific peptide structures can be designed by inserting dehydro residues into peptide sequences. The peptide N-Boc-L-Phe-dehydro-Phe-L-Val-L-Phe-dehydro-Phe-L-Val- OCH3, synthesized by conventional procedures, crystallizes from methanol-water mixtures at 4 degrees C in the tetragonal space group P4(3) with cell parameters a = b = 13.829 +/- 0.003 A, c = 27.587 +/- 0.008 A, V = 5275.5 +/- 0.2 A3, Z = 4, dm = 1.152 +/- 0.005 g cm-3, dcal = 1.150 +/- 0.005 g cm-3. The overall residual factor R = 0.084 for 2342 reflections, with 2 theta max = 140 degrees using CuK alpha radiation. The backbone torsion angles are theta 1 = -171(1) degrees, omega 0 = 168(1) degrees, phi 1 = 77(2) degrees, psi 1 = 41(2) degrees, omega 1 = 169(1) degrees, phi 2 = -46(2) degrees, psi 2 = -24(2) degrees, omega 2 = 179(1) degrees, phi 3 = -63(2) degrees, psi 3 = 19(2) degrees, omega 3 = 171(1) degrees, phi 4 = -67(2) degrees, psi 4 = -8(1) degrees, omega 4 = 169(1) degrees, phi 5 = -61(1) degrees, psi 5 = -26(1) degrees, omega 5 = 177(1) degrees, phi 6 = -122(1) degrees, psi 6T = 26(2) degrees. The peptide adopts a 3(10)-helical conformation with three intramolecular hydrogen bonds (i + 3-->i) involving carbonyl oxygen atoms of Phe1, dehydro-Phe2, Val3, and the NH groups of Phe4, dehydro-Phe5, and Val6 with distances of 3.01(1), 2.82(1), and 3.09(2) A, respectively.(ABSTRACT TRUNCATED AT 250 WORDS)

摘要

通过将脱氢残基插入肽序列中，可以设计出高度特异性的肽结构。通过常规方法合成的肽N - Boc - L - Phe - dehydro - Phe - L - Val - L - Phe - dehydro - Phe - L - Val - OCH3，在4℃下从甲醇 - 水混合物中结晶，属于四方晶系空间群P4(3)，晶胞参数a = b = 13.829±0.003 Å，c = 27.587±0.008 Å，V = 5275.5±0.2 Å3，Z = 4，dm = 1.152±0.005 g cm-3，dcal = 1.150±0.005 g cm-3。对于2342个反射，使用CuKα辐射，2θmax = 140°时，整体残余因子R = 0.084。主链扭转角为θ1 = -171(1)°，ω0 = 168(1)°，φ1 = 77(2)°，ψ1 = 41(2)°，ω1 = 169(1)°，φ2 = -46(2)°，ψ2 = -24(2)°，ω2 = 179(1)°，φ3 = -63(2)°，ψ3 = 19(2)°，ω3 = 171(1)°，φ4 = -67(2)°，ψ4 = -8(1)°，ω4 = 169(1)°，φ5 = -61(1)°，ψ5 = -26(1)°，ω5 = 177(1)°，φ6 = -122(1)°，ψ6T = 26(2)°。该肽采用3(10)-螺旋构象，具有三个分子内氢键（i + 3→i），涉及Phe1、dehydro - Phe2、Val3的羰基氧原子以及Phe4、dehydro - Phe5和Val6的NH基团，距离分别为3.01(1)、2.82(1)和3.09(2) Å。（摘要截断于250字）

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