 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} 
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Reference:
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
| formula | C33 H41 N5 O6 S2, 0.803(H2 O) | ||
| weight | 682.33 | ||
| symmetry | monoclinic | ||
| space group | P21 | ||
| 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 type | Rigaku RAXIS-IV |
| parameters | 504 | decay | --- |
| restraints | 1 | index limit | -13-h-13,-16-k-16,0-L-15 |
| R_factor_all | 0.0730 | Rint | 0.07 |
| R_factor_gt | 0.0669 | reflections(meas) | 3571 merged form 5965 |
| wR_factor_ref | 0.1911 | reflections(merged) | 3321 .gt. 2sigma(I) |
| wR_factor_gt | 0.1792 | Structure | |
| shift/su_max | 0.001 | solution | SHELXS-97 |
| shift/su_mean | 0.004 | refinement | SHELXL-97 |
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Date: Nov. 2001