Solution structure of a lactam analogue (DabD) of HIV gp41 600-612 loop.
Structural and immunological characterisation of heteroclitic peptide analogues corresponding to the 600-612 region of the HIV envelope gp41 glycoprotein.
DabD (Ace)IWG(DAB)SGKLIDTTA ANALOGUE OF HIV GP41
THE 1IM7 entry contains the parent peptides coordinates.
The 1J8N entry contains the beta3-Ser analogue peptide (HSER)
The 1J8Z entry contains the beta3-Cys analogue peptide (HCYS)
The parent peptide (IWGCSGKLICTTA) occurs in HIV gp41 glycoprotein.
This structure was determined using standard 2D homonuclear techniques. Different NOESY experiments with mixing times from 80 ms to 800 ms were recorded, in order to determined the best conditions avoiding spin diffusion.
50 INITIAL RANDOM STRUCTURES WERE GENERATED USING SIMULATED ANNEALING IN DYANA SOFTWARE, FOLLOWED BY 500PS RESTRAINED MINIMIZATION, 35PS MD IN VACUO AT 300K, 200 PS MD UNDER NMR RESTRAINTS AND 750 STEPS CONJUGATED GRADIENT EM USING DISCOVER OF MSI SOFTWARE
Torsion angle dinamics, molecular dynamics, energy minimization.
Bartels C., Xia T., Billeter M., Guentert P. and Wuethrich K. (1995) J. Biomol. NMR, 5, 1-10
Guentert P., Mumenthaler C. and Wuethrich K. (1997) J. Mol. Biol. 273, 283-298
lactam peptide, lactam bond, HIV, gp41, cyclic peptide, Viral protein