Solution structure of lactam analogue (DapE) 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.
DapE : (Ace)IWG(Dap)SGKLIETTA ANALOGUE OF HIV GP41
the 1IM7 PDB entry contains the parent peptide.
the 1J8N PDB entry contains the beta3-Ser analogue peptide (HSER)
the 1J8Z PDB entry contains the beta3-Cys anlogue peptide (HCYS)
the 1J9V PDB entry contains the lactam analogue DabD.
The parent peptide (IWGCSGKLICTTA) occurs naturally in HIV gp41 glycoprotein
The 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 structure were generatd in DYANA software , followed by 500 ps restrained minimization + 35 ps MD in vacuo at 300K, 200 ps under NMR restraints and 750ps conjugated gradient EM using the DISCOVER module of MSI software
Torsion angle dynamics, molecular dynamics, energy minimization.
Bartels C., Xia T., Billeter M., Guentert P. and Wuethrich K. (1995) J. Biomol. NMR , 5, 1-10
Guentert P., Mumethaler C.and Wuethrich K. (1997) J. Mol. Biol., 273, 283-298
lactam bond, cyclic peptide, peptidomimetics, gp41, HIV, Viral protein