4tim

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[[Image:4tim.jpg|left|200px]]
[[Image:4tim.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 4tim |SIZE=350|CAPTION= <scene name='initialview01'>4tim</scene>, resolution 2.4&Aring;
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The line below this paragraph, containing "STRUCTURE_4tim", 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=2PG:2-PHOSPHOGLYCERIC+ACID'>2PG</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/Triose-phosphate_isomerase Triose-phosphate isomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.3.1.1 5.3.1.1] </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_4tim| PDB=4tim | 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=4tim FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tim OCA], [http://www.ebi.ac.uk/pdbsum/4tim PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=4tim RCSB]</span>
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}}
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'''CRYSTALLOGRAPHIC AND MOLECULAR MODELING STUDIES ON TRYPANOSOMAL TRIOSEPHOSPHATE ISOMERASE: A CRITICAL ASSESSMENT OF THE PREDICTED AND OBSERVED STRUCTURES OF THE COMPLEX WITH 2-PHOSPHOGLYCERATE'''
'''CRYSTALLOGRAPHIC AND MOLECULAR MODELING STUDIES ON TRYPANOSOMAL TRIOSEPHOSPHATE ISOMERASE: A CRITICAL ASSESSMENT OF THE PREDICTED AND OBSERVED STRUCTURES OF THE COMPLEX WITH 2-PHOSPHOGLYCERATE'''
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[[Category: Nobel, M E.M.]]
[[Category: Nobel, M E.M.]]
[[Category: Wierenga, R K.]]
[[Category: Wierenga, R K.]]
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[[Category: isomerase(intramolecular oxidoreductase)]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 22:30:01 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:40:17 2008''
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Revision as of 19:30, 4 May 2008

Template:STRUCTURE 4tim

CRYSTALLOGRAPHIC AND MOLECULAR MODELING STUDIES ON TRYPANOSOMAL TRIOSEPHOSPHATE ISOMERASE: A CRITICAL ASSESSMENT OF THE PREDICTED AND OBSERVED STRUCTURES OF THE COMPLEX WITH 2-PHOSPHOGLYCERATE


Overview

In the continuation of a project aimed at the rational design of drugs against diseases caused by trypanosomes, the crystal structure of trypanosomal triosephosphate isomerase in complex with the active site inhibitor 2-phosphoglycerate has been determined. Two alternative modeling protocols have been attempted to predict the mode of binding of this ligand. In the first protocol, certain key interactions were restrained in the modeling procedure. In the second protocol, a full search of ligand conformational space was performed. In both cases the protein scaffold was kept static. Both protocols produced models which were reasonably close to the observed structure (rms difference less than 2.0 A). Nevertheless, some essential features were missed by each of the protocols. The crystallographic structure of the 2-PGA TIM complex shows that the ligand binds fully within the active site of TIM, with partners for all but one of the ligand's strongly hydrogen bonding groups. Several of the interactions between the ligand and the active site of TIM are seen to be common to all of the complexes so far structurally characterized between trypanosomal triosephosphate isomerase and competitive inhibitors. Such key interactions appear to be the best guide in the prediction of the binding mode of a new inhibitor.

About this Structure

4TIM is a Single protein structure of sequence from Trypanosoma brucei brucei. Full crystallographic information is available from OCA.

Reference

Crystallographic and molecular modeling studies on trypanosomal triosephosphate isomerase: a critical assessment of the predicted and observed structures of the complex with 2-phosphoglycerate., Noble ME, Verlinde CL, Groendijk H, Kalk KH, Wierenga RK, Hol WG, J Med Chem. 1991 Sep;34(9):2709-18. PMID:1895291 Page seeded by OCA on Sun May 4 22:30:01 2008

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