| SYSTEM |
HIV-1
PR
(BH5 isolate) with nonpeptide
Cyclic Ureas as inhibitor XK263
|
| HIVdb File |
hiv1dpm
|
| PDB File |
1hvr
|
| Company or Laboratory |
DuPont Merck Pharmaceutical
Company
|
| Year |
1994
|
| INHIBITOR (Type) |
XK263 (nonpeptidic ureas
inhibitor)
|
| Composition of the Inhibitor
(Substrate) or Summary Formula |
[4R-( 4alpha, 5alpha,
6beta, 7beta)] - hexahydro - 5,6- dihydroxy - 1,3 - Bis [[ 2-naphtyl -
methyl]- 4,7 - bis (phenylmetyl) - 2H, 1,3-diazepin - 2 - one
|
| Schematic Formula |
XK263
|
| Resolution |
1.8Ao
|
| R factor |
0.193
|
| Space Group |
P61
|
| Dimension of Elementary
Cell |
a=62.80,b=62.80,c=83.50
|
| a,b,g
(alpha,beta,gamma)
|
a=b=90.00,g=120.00
|
| Reference |
P.Y.S.Lam, P.K.Jadhav, C.J.Eyermann,
C.N. Hodge, Y.Ru, L.T.Bacheler, ..., S. Erickson - Viitanen;
Science, 263, 380, 1994 |
| Comment |
Fundamental feature of these
inhibitors is the cyclic urea carbonyl oxygen that mimics the hydrogen-bonding
features of a key structural water molecule. There are hydroxyl groups
covalently bound to SG Cys A67 and SG Cys B67. |