HIV protease inhibitor: Kynostatin

RasMol2.7.2.1, and stucked by GifBuilder
HIV protease inhibitor: KNI272

systematic name: 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)- 6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]- N-tert-butyl-1,3-thiazolane-4-carboxamide}

X-Ray diffraction data were measured on SPring-8/BL24XU-A with the approval from Hyogo Prefecture and Japan Synchrotron Radiation Research Institute (C99A24XU-005N).
Copyright © International Union of Crystallography
Doi, M., Ishida,I., Katsuya, Y., Sasaki, M., Taniguchi, T., Hasegawa, H., Mimoto, T., and Kiso, Y. (2001).
KNI-272, a highly selective and potent peptidic HIV protease inhibitor.
Acta Cryst. C57, 1333---1335.

Kynostatin (KNI-272), a highly selective and potent HIV protease inhibitor containing allophenylnorstatin [(2S,3S)-3-amino-2-hydroxy-4-phenylbutyric acid], has been crystallized as the hydrate, C33H41N5O6S2.0.803H2O, from aqueous hexylene glycol. The observed disorder of the phenyl group in the structure is related to the mode of hydration. The backbone conformation of the molecule is twisted and the overall conformation of the free inhibitor is similar to that observed in its complex with HIVprotease. [Stereo view]

PLATON (Spek,1998) drawing

Sigma-A maps drawn by Swiss-PdbViewer.

X-Ray Data Summary

formulaC33 H41 N5 O6 S2, 0.803(H2 O)
space groupP21
Cell Crystal
a (Ang) 10.7631(4)  description block
b (Ang) 13.1751(4) colour colorless
c (Ang) 12.5623(5)size (mm3) 0.25x0.108x0.02
alpha (deg) 90.0 Dx (g/ml) 1.281
beta (deg) 96.887(2)F(000) 724
gamma (deg) 90.0 mu (mm-1) 0.202
V (Ang^3) 1768.54(11)
Z 2
Refinement Diffrn measurement
Flack 0.49(14)device typeRigaku RAXIS-IV
parameters 504 decay ---
restraints 1 index limit-13-h-13,-16-k-16,0-L-15
R_factor_all 0.0730Rint 0.07
R_factor_gt 0.0669reflections(meas) 3571 merged form 5965
wR_factor_ref0.1911reflections(merged) 3321 .gt. 2sigma(I)
wR_factor_gt 0.1792Structure
shift/su_max 0.001solution SHELXS-97
shift/su_mean 0.004 refinement SHELXL-97

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Date: Nov. 2001