Ligand

Binding Energy

(Kcal/mol)

Active Site

Hydrogen Bonds

Amprenavir

−4.95

LYS5, TYR126-GLN127, LYS137,

SER139, GLU288-ASP289-GLU290

LYS5-O7

ASP289-N10

Asunaprenavir

−5.64

PHE8, VAL104, ILE106, GLN110-THR111, ASN151-ILE152-ASP153, SER158, THR292, PHE294-ASP295

LYS102-O47

Atanazavir

−3.36

TYR126, LYS137-GLN138-SER139-PHE140, GLY170-VAL171

0

Darunavir

−5.09

LYS5, TRY126-GLN127-ARG131,

LYS137-GLY138, ASP289-GLU290

GLU290-O5

Fosamprenavir

−3.94

LYS5, TRY126-GLN127-CYS128, LYS137, LEU286-LEU287-GLU288, ASP289-GLU290

0

Indinavir

−6.85

LYS5, TYR126-GLN127, SER139, GLU290

LYS5-O3

GLU290-O3

Lopinavir

−6.82

PHE8, VAL104-ARG105-ILE106, GLN110-THR111, ASN151, PHE294-ASP295

0

Nelfinavir

−6.15

LYS5, TYR126-GLN127, LYS137-LY138-SER139, PHE140, GLU166, THR169-GLY170

LYS5-O2

GLY138-N8

SER139-O5

Ritonavir

−3.87

LYS102, THR111, ASN151-ILE152, SER158, THR292,

PHE294-ASP295, ARG298

0

Saquinavir

−2.11

LYS5, TYR123, LYS137-GLY138, SER139, LUE141, GLU166, HIS172

0

Telaprevir

−5.35

LYS5, TYR126-GLN127, ARG131, LYS137, GLU290

LYS5-O8

LYS5-O51

GLN127-N34

LYS137-N46

Tipranavir

−6.60

LYS5, TYR126-GLY127;LYS137-GLY138-SER139, HIS172, GLU290

GLU290-O6