1tnl: Difference between revisions

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[[Image:1tnl.gif|left|200px]]
{{Seed}}
[[Image:1tnl.png|left|200px]]


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{{STRUCTURE_1tnl|  PDB=1tnl  |  SCENE=  }}  
{{STRUCTURE_1tnl|  PDB=1tnl  |  SCENE=  }}  


'''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS'''
===PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS===




==Overview==
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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.
The line below this paragraph, {{ABSTRACT_PUBMED_7634078}}, adds the Publication Abstract to the page
(as it appears on PubMed at http://www.pubmed.gov), where 7634078 is the PubMed ID number.
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{{ABSTRACT_PUBMED_7634078}}


==About this Structure==
==About this Structure==
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[[Category: Harrison, R W.]]
[[Category: Harrison, R W.]]
[[Category: Kurinov, I.]]
[[Category: Kurinov, I.]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May  3 10:09:43 2008''
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 04:09:17 2008''
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