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)
100 MM IMIDIZOLE, PH 8.0, 50% (V/V) ETHYLENE GLYCOL, 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, 2, 3 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: 10690 ANGSTROM**2 SURFACE AREA OF THE COMPLEX: 11170 ANGSTROM**2 CHANGE IN SOLVENT FREE ENERGY: -86.0 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 -24.56050 BIOMT2 2 0.866025 -0.500000 0.000000 42.54003 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 BIOMT1 3 -0.500000 0.866025 0.000000 -49.12100 BIOMT2 3 -0.866025 -0.500000 0.000000 0.00000 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 BIOMOLECULE: 2 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC SOFTWARE USED: PISA TOTAL BURIED SURFACE AREA: 8000 ANGSTROM**2 SURFACE AREA OF THE COMPLEX: 13850 ANGSTROM**2 CHANGE IN SOLVENT FREE ENERGY: -47.0 KCAL/MOL APPLY THE FOLLOWING TO CHAINS: A 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 -24.56050 BIOMT2 2 0.866025 -0.500000 0.000000 42.54003 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 BIOMT1 3 -0.500000 0.866025 0.000000 -49.12100 BIOMT2 3 -0.866025 -0.500000 0.000000 0.00000 BIOMT3 3 0.000000 0.000000 1.000000 0.00000 APPLY THE FOLLOWING TO CHAINS: H BIOMT1 4 1.000000 0.000000 0.000000 -24.56050 BIOMT2 4 0.000000 1.000000 0.000000 -14.18001 BIOMT3 4 0.000000 0.000000 1.000000 45.12467 BIOMT1 5 -0.500000 -0.866025 0.000000 0.00000 BIOMT2 5 0.866025 -0.500000 0.000000 28.36002 BIOMT3 5 0.000000 0.000000 1.000000 45.12467 BIOMT1 6 -0.500000 0.866025 0.000000 -49.12100 BIOMT2 6 -0.866025 -0.500000 0.000000 28.36002 BIOMT3 6 0.000000 0.000000 1.000000 45.12467 BIOMOLECULE: 3 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC SOFTWARE USED: PISA TOTAL BURIED SURFACE AREA: 1410 ANGSTROM**2 SURFACE AREA OF THE COMPLEX: 5880 ANGSTROM**2 CHANGE IN SOLVENT FREE ENERGY: -7.0 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