Ligand bound to a model peptide that mimics the open fusogenic form
5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
Non-peptide entry inhibitors of HIV-1 that target the gp41 coiled coil pocket.
simulated annealing, Final minimization step
1 mM [U-100% 13C; U-100% 15N] peptide, 6 mM 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, 90% H2O/10% D2O
1 mM [U-15N]-vlI methyl13C peptide, 100% D2O