SOBOLEV-VRIEND-WADE-EDELMAN PROGRAMME LIGIN FOR MOLECULAR DOCKING COMPLEX OF MVT-101 WITH HIV-1 PROTEASE CHARACTERISTICS OF DOCKED POSITION RESIDUES IN CONTACT WITH THE LIGAND (DISTANCE and CONTACT SURFACE) RESIDUE R, A S, A**2 8 A ARG 3.21 54.94 23 A LEU 4.42 14.46 25 A ASP 3.61 15.57 27 A GLY 2.96 23.04 28 A ALA 3.39 27.28 29 A ASP 3.01 42.48 30 A ASP 3.50 47.11 32 A VAL 4.01 10.10 46 A MET 5.88 0.22 47 A ILE 3.01 73.20 48 A GLY 2.61 62.14 49 A GLY 3.79 23.51 50 A ILE 3.58 54.47 53 A PHE 5.50 3.47 76 A LEU 4.56 5.61 80 A THR 4.34 1.12 81 A PRO 3.45 56.76 82 A VAL 2.84 46.31 84 A ILE 3.77 24.90 8 B ARG 3.85 27.46 23 B LEU 4.28 17.95 25 B ASP 2.77 34.77 27 B GLY 2.80 39.34 28 B ALA 4.02 9.79 29 B ASP 2.86 87.43 30 B ASP 3.45 43.29 32 B VAL 4.08 21.04 47 B ILE 3.11 37.82 48 B GLY 3.08 27.74 49 B GLY 3.67 20.15 50 B ILE 3.85 33.53 53 B PHE 6.14 3.54 81 B PRO 3.78 36.57 82 B VAL 4.20 28.27 84 B ILE 4.19 18.84 LIST OF POSSIBLE H-bonds LIGAND RESIDUE ATOM ATOM R, A S, A**2 48 A GLY N O 2 2.77 31.19 29 A ASP OD2 N 4 3.38 3.56 29 A ASP N O 7 3.01 22.70 48 A GLY O OG1 9 3.86 2.25 8 B ARG NH1 OG1 9 4.41 1.21 48 A GLY N OG1 9 4.50 0.87 48 A GLY O N 11 2.61 10.69 27 A GLY O N 19 2.96 9.50 25 A ASP OD2 N 26 3.61 0.99 50 A ILE N O 29 5.08 0.52 27 B GLY O N 34 2.80 6.34 29 B ASP N O 37 3.20 21.83 30 B ASP N OE1 41 3.45 24.43 29 B ASP N OE1 41 3.86 0.87 48 B GLY O NE2 42 3.26 6.34 48 B GLY O N 43 3.08 4.55 48 B GLY N O 46 4.40 1.73 29 B ASP OD1 NH1 52 3.44 8.91 27 B GLY O NH1 52 4.35 7.52 29 B ASP OD2 NH2 53 3.01 22.57 29 B ASP OD1 NH2 53 3.63 0.40 29 B ASP OD2 N 54 2.86 25.34 30 B ASP OD1 N 54 4.71 4.16