Open AccessStructure determination of [Arg8]vasopressin methylenedithioether in dimethylsulfoxide using NMR
Author(s) -
Iwadate Mitsuo,
Nagao Eriko,
Williamson Michael P,
Ueki Masaaki,
Asakura Tetsuo
Publication year - 2000
Publication title -
european journal of biochemistry
Language(s) - English
Resource type - Journals
eISSN - 1432-1033
pISSN - 0014-2956
DOI - 10.1046/j.1432-1327.2000.01500.x
Subject(s) - turn (biochemistry) , chemical shift , chemistry , type (biology) , vasopressin , molecular dynamics , crystallography , stereochemistry , computational chemistry , biology , biochemistry , genetics , ecology
The structure of [Arg8]vasopressin methylenedithioether ([AVP]CH 2 ) has been determined in dimethylsulfoxide‐d 6 . Two‐dimensional DQF‐COSY and NOESY spectra were measured and used to derive angle and distance constraints for restrained molecular dynamics (MD) calculations. In the MD trajectory, two types of β‐turn structure were found in the region from Tyr2 to Asn5, suggesting an equilibrium between type‐I and type‐II′β‐turn structures. When Hα chemical shifts were used as an additional constraint, the type‐I turn was favoured. To validate this result, an independent energy minimization procedure was used, using differences between calculated and observed chemical shifts. The two approaches gave essentially identical results. It is therefore concluded that the type‐I turn predominates in solution. Analysis of calculated chemical shift contributions suggests that the β‐turn structure found in AVP is well preserved in [AVP]CH 2 , although the pressin ring size is expanded.