Design of a potent D-peptide HIV-1 entry inhibitor with a strong barrier to resistance.
(ACE)(DLY)(DHI)(DPR)(DCY)(DAS)(DTY)(DPR)(DGL)(DTR)(DGN)(DTR)(DLE)(DCY)(DGL)(DLE) (NH2)
0.1 M CAPS PH 10.5, 40% MPD, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K
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 U VALUES: REFINED INDIVIDUALLY
GP41 N-PEPTIDE, HIV ENTRY INHIBITOR PIE12
BIOMOLECULE: 1, 2 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: 12270 ANGSTROM**2 SURFACE AREA OF THE COMPLEX: 10770 ANGSTROM**2 CHANGE IN SOLVENT FREE ENERGY: -110.0 KCAL/MOL APPLY THE FOLLOWING TO CHAINS: A, H 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 BIOMT1 2 -0.500000 -0.866025 0.000000 20.55850 BIOMT2 2 0.866025 -0.500000 0.000000 -35.60837 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 BIOMT1 3 -0.500000 0.866025 0.000000 41.11700 BIOMT2 3 -0.866025 -0.500000 0.000000 0.00000 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 BIOMOLECULE: 2 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC SOFTWARE USED: PISA TOTAL BURIED SURFACE AREA: 1570 ANGSTROM**2 SURFACE AREA OF THE COMPLEX: 6110 ANGSTROM**2 CHANGE IN SOLVENT FREE ENERGY: -16.0 KCAL/MOL APPLY THE FOLLOWING TO CHAINS: A, H 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