KNI-272, a HIV protease inhibitor
 methanol, actone and DMSO solvated forms


KNI-272

Paper Rigid backbone moiety of KNI-272, a highly selective HIV protease inhibitor: Methanol, acetone and dimethylsufoxide solvated forms of 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide.
Mitsunobu Doi, Tooru Kimura, Toshimasa Ishida & Yoshiaki Kiso
Acta Cryst. B60 (4), 433-437 (2004). Copyright © International Union of Crystallography
Synopsis: KNI-272, a highly selective HIV protease inhibitor, were grown in three different solvent systems. The local conformations around the hydroxymethylcarbonyl moiety were similar in all three forms with a remarkable similarity in the C-terminal region. Their conformational characteristics of the uncomplexed forms resembled those of the inhibitor within the KNI-272-HIV protease complex. This suggests that the structure of C-terminal region of KNI-272 was rigid or very stable.
ME form AC form DM form
X-Ray Data Summary 
  Solvated form   Methanol (ME)   Acetone (AC)   DMSO (DM)      MPD

  Formula         C33H41N5O6S2    C33H41N5O6S2   C33H41N5O6S2   C33H41N5O6S2
  Solvation       CH4O            2(C3H6O)       C2H6SO         0.803(H2O)
  Mr              699.87          783.98         745.96         682.33
  System          monoclinic      monoclinic     monoclinic     monoclinic
  Space group     P21             P21            C2             P21
  a               10.5077(9)      10.6395(7)     29.390(6)      10.763
  b               13.288(1)       13.2130(9)     12.882(3)      13.175
  c               13.515(1)       14.692(1)      10.609(2)      12.562
  beta            101.924(1)      98.931(1)      103.373(3)     96.89
  V               1846.3(3)       2040.4(2)      3907.6(13)     1768.5
  Z               2               2              4              2
  T, K            90.0(2)         90.0(2)        90.0(2)        100
  Dx,             1.259           1.276          1.268          1.281
  F(0 0 0)        744             836            1584           724
  Wavelength      0.7107          0.7107         0.7107         0.8360
  myu             0.196           0.187          0.241          0.202
  NREF (obs)      16068           23703          12220          5965
  Rint            0.0191          0.0161         0.0344
  NREF (used)     8028            8940           7717           5965
  theta max       27.1            27.1           26.7           31.5
  Flack           -0.01(4)        0.01(3)        0.09(6)        0.47
  R               0.0333          0.0286         0.0443         0.0798
  wR              0.0835          0.0729         0.1136         0.2146
  Goodness        1.026           1.034          0.992          1.144
  (D/s)max        0.011           0.007          0.009          0.02
  Fraction        0.998           0.997          0.988          0.943
  Drmax           0.338           0.285          0.835          0.855
  Drmin           -0.301          -0.218         -0.475         -0.667
  PDB coord.      here            here           here
  
                   * MPD is the previous data.





Stereo view for sumperimposition of five KNI-272 forms
1HPX = KNI-272 complexed with HIV protease (Baldwin et al. Structure 3, 581-590, 1995)
 
This picture could be drawn by Rasmol and POV-Ray. Download kni5fit.pdb which contains five fitted KNI structures, and Rasmol script kni5fit.scr. Then, display kni5fit.pdb by Rasmol, and type
      SCRIPT kni5fit.scr
on the command line window of Rasmol (drawing was finished). Rotate molecules to favorate angle, and type
      WRITE POVRAY3 [file.name]
on the command line window. Two files, [file.name].pov and [file.name].inc, are produced for POV-Ray3.1 inputs.
If your POV-Ray version is 3.5 or 3.6, edit [file.name].pov and replace
      #declare T = 0
with
      #declare T = 0 ;       (just add a semi-colon)
Good luck
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