Design of a potent D-peptide HIV-1 entry inhibitor with a strong barrier to resistance.
(ACE)(DLY)G(DHI)(DPR)(DCY)(DAS)(DTY)(DPR)(DGL)(DTR)(DGN)(DTR)(DLE)(DCY)(DGL) (DLE)(NH2)
0.1 M BICINE, 2% V/V 1,4-DIOXANE, 10% W/V POLYETHYLENE GLYCOL 20,000, PH 9.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K
L-PEPTIDE WITH N-TERMINAL ACETYL GROUP AND C-TERMINAL AMIDE GROUP
D-PEPTIDE WITH N-TERMINAL ACETYL GROUP AND C-TERMINAL AMIDE GROUP
HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
GP41 N-PEPTIDE, HIV ENTRY INHIBITOR PIE12
BIOMOLECULE: 1 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON BURIED SURFACE AREA. COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. BIOMOLECULE: 1 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC SOFTWARE USED: PISA TOTAL BURIED SURFACE AREA: 10560 ANGSTROM**2 SURFACE AREA OF THE COMPLEX: 10620 ANGSTROM**2 CHANGE IN SOLVENT FREE ENERGY: -84.0 KCAL/MOL APPLY THE FOLLOWING TO CHAINS: A, B, C, H, K, L BIOMT1 1 1.000000 0.000000 0.000000 0.00000 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
COILED-COIL, D-PEPTIDE INHIBITOR, DE NOVO PROTEIN