Determination of dihedral angles in peptides through experimental and theoretical studies of alpha-carbon chemical shielding tensors

被引:100
作者
Heller, J
Laws, DD
Tomaselli, M
King, DS
Wemmer, DE
Pines, A
Havlin, RH
Oldfield, E
机构
[1] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,DIV MAT SCI,BERKELEY,CA 94720
[2] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,STRUCT BIOL DIV,BERKELEY,CA 94720
[3] UNIV CALIF BERKELEY,DEPT CHEM,GRAD GRP BIOPHYS,BERKELEY,CA 94720
[4] UNIV CALIF BERKELEY,HOWARD HUGHES MED INST,DEPT MOL & CELL BIOL,BERKELEY,CA 94720
[5] UNIV ILLINOIS,DEPT CHEM,URBANA,IL 61801
关键词
D O I
10.1021/ja970124k
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A simple method for the determination of backbone dihedral angles in peptides and proteins is presented. The chemical-shift anisotropies (CSA) of the central alanine alpha-carbon in powdered crystalline tripeptides, whose structures have been determined previously by X-ray crystallography, were measured by cross-polarization magic-angle-spinning nuclear magnetic resonance. The experimental CSA values were correlated with ab initio chemical-shielding calculations over Ramanchandran phi/psi space on an N-formyl-L-alanine amide fragment. Using this correlation, phi/psi probability surfaces for one of the tripeptides were calculated based only on the alpha-carbon CSA, allowing a prediction of backbone angles. Dihedral angles predicted by these calculations fall within +/-12 degrees of the values determined by crystallography. This approach should be useful in the determination of solid-slate protein structure.
引用
收藏
页码:7827 / 7831
页数:5
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