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1tni
From Proteopedia
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| - | [[Image:1tni.gif|left|200px]] | + | [[Image:1tni.gif|left|200px]] |
| - | + | ||
| - | '''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS''' | + | {{Structure |
| + | |PDB= 1tni |SIZE=350|CAPTION= <scene name='initialview01'>1tni</scene>, resolution 1.9Å | ||
| + | |SITE= | ||
| + | |LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene> and <scene name='pdbligand=PBN:4-PHENYLBUTYLAMINE'>PBN</scene> | ||
| + | |ACTIVITY= [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] | ||
| + | |GENE= | ||
| + | }} | ||
| + | |||
| + | '''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS''' | ||
| + | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
| - | 1TNI is a [ | + | 1TNI is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1TNI OCA]. |
==Reference== | ==Reference== | ||
| - | Prediction of new serine proteinase inhibitors., Kurinov IV, Harrison RW, Nat Struct Biol. 1994 Oct;1(10):735-43. PMID:[http:// | + | Prediction of new serine proteinase inhibitors., Kurinov IV, Harrison RW, Nat Struct Biol. 1994 Oct;1(10):735-43. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/7634078 7634078] |
[[Category: Bos taurus]] | [[Category: Bos taurus]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
| Line 20: | Line 29: | ||
[[Category: hydrolase(serine proteinase)]] | [[Category: hydrolase(serine proteinase)]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:20:44 2008'' |
Revision as of 12:20, 20 March 2008
| |||||||
| , resolution 1.9Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | and | ||||||
| Activity: | Trypsin, with EC number 3.4.21.4 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
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
1TNI 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 Thu Mar 20 14:20:44 2008
