1tnk: Difference between revisions
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New page: left|200px<br /><applet load="1tnk" size="450" color="white" frame="true" align="right" spinBox="true" caption="1tnk, resolution 1.8Å" /> '''PREDICTION OF NOVEL S... |
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[[Image:1tnk.gif|left|200px]]<br /><applet load="1tnk" size=" | [[Image:1tnk.gif|left|200px]]<br /><applet load="1tnk" size="350" color="white" frame="true" align="right" spinBox="true" | ||
caption="1tnk, resolution 1.8Å" /> | caption="1tnk, resolution 1.8Å" /> | ||
'''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS'''<br /> | '''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS'''<br /> | ||
==Overview== | ==Overview== | ||
We describe here the use of a rapid computational method to predict the | We describe here the use of a rapid computational method to predict the relative binding strengths of a series of small-molecule ligands for the serine proteinase trypsin. Flexible molecular models of the ligands were docked to the proteinase using an all-atom potential set, without cutoff limits for the non-bonded and electrostatic energies. The binding-strength calculation is done directly in terms of a molecular mechanics potential. The binding of eighteen different compounds, including non-binding controls, has been successfully predicted. The measured Ki is correlated with the predicted energy. The correctness of the theoretical calculations is demonstrated with both kinetics measurements and X-ray structure determination of six enzyme-inhibitor complexes. | ||
==About this Structure== | ==About this Structure== | ||
1TNK is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with CA and PRA as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] Full crystallographic information is available from [http:// | 1TNK is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with <scene name='pdbligand=CA:'>CA</scene> and <scene name='pdbligand=PRA:'>PRA</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1TNK OCA]. | ||
==Reference== | ==Reference== | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Trypsin]] | [[Category: Trypsin]] | ||
[[Category: Harrison, R | [[Category: Harrison, R W.]] | ||
[[Category: Kurinov, I.]] | [[Category: Kurinov, I.]] | ||
[[Category: CA]] | [[Category: CA]] | ||
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[[Category: hydrolase(serine proteinase)]] | [[Category: hydrolase(serine proteinase)]] | ||
''Page seeded by [http:// | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:15:27 2008'' | ||
