1tnh

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[[Image:1tnh.jpg|left|200px]]
[[Image:1tnh.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 1tnh |SIZE=350|CAPTION= <scene name='initialview01'>1tnh</scene>, resolution 1.8&Aring;
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The line below this paragraph, containing "STRUCTURE_1tnh", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=FBA:4-FLUOROBENZYLAMINE'>FBA</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[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] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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|DOMAIN=
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{{STRUCTURE_1tnh| PDB=1tnh | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1tnh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1tnh OCA], [http://www.ebi.ac.uk/pdbsum/1tnh PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1tnh RCSB]</span>
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}}
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'''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS'''
'''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS'''
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[[Category: Harrison, R W.]]
[[Category: Harrison, R W.]]
[[Category: Kurinov, I.]]
[[Category: Kurinov, I.]]
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[[Category: hydrolase(serine proteinase)]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 10:09:37 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:58:32 2008''
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Revision as of 07:09, 3 May 2008

Image:1tnh.jpg

Template:STRUCTURE 1tnh

PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS


Overview

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

1TNH is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

Prediction of new serine proteinase inhibitors., Kurinov IV, Harrison RW, Nat Struct Biol. 1994 Oct;1(10):735-43. PMID:7634078 Page seeded by OCA on Sat May 3 10:09:37 2008

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