| SYSTEM |
HIV-1
PR
(BH5 isolate) complex
with inhibitor U100313
|
| HIVdb File |
hiv6ulk
|
| PDB File |
2upj
|
| Company or Laboratory |
Upjohn Company, Kalamazoo
|
| Year |
1995
|
| INHIBITOR (Type) |
U100313 (4-hydroxy-2-pyrones
inhibitor)
|
| Composition of the Inhibitor
(Substrate) or Summary Formula |
[3- [[3- [cyclo propyl
[4 - hydroxy - 2oxo - 6 - [1- (phenyl metyl) propyl]- 2H - pyran - 3 -
yl] methyl] phenyl] amino] - 3 - oxo - propyl] carbamic acid tert-butyl
ester)
|
| Schematic Formula |
U100313
|
| Resolution |
3Ao
|
| R factor |
0.144
|
| Space Group |
P21212
|
| Dimension of Elementary
Cell |
a=59.260,b=87.214,c=46.192
|
| a,b,g
(alpha,beta,gamma)
|
a=b=g=90
|
| Reference |
S.Thaisrivongs,K.D.Watenpaugh,
W.J.Howe, P.K. Tomich, L.A.Dolak, K.T.Chong, C.C. Tomich, A.G.Tomasselli,
S.R. Turner, J.W.Strohbach et al.; J.Med.Chem,
38, 3624, 1995 |
| Comment |
The inhibitor molecule binds
in one orientation However, the carboxamide side chain with its BOC group
could have an alternative conformation in the same direction |