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[[Image:5est.gif|left|200px]]
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{{STRUCTURE_5est|  PDB=5est  |  SCENE=  }}
'''CRYSTALLOGRAPHIC ANALYSIS OF THE INHIBITION OF PORCINE PANCREATIC ELASTASE BY A PEPTIDYL BORONIC ACID: STRUCTURE OF A REACTION INTERMEDIATE'''


==Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate==
<StructureSection load='5est' size='340' side='right'caption='[[5est]], [[Resolution|resolution]] 2.09&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[5est]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Sus_scrofa Sus scrofa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EST OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5EST FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.09&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0P2:N~2~-[(BENZYLOXY)CARBONYL]-N-[(1R,2S)-1-(DIHYDROXYBORANYL)-2-METHYLBUTYL]-L-ALANINAMIDE'>0P2</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5est FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5est OCA], [https://pdbe.org/5est PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5est RCSB], [https://www.ebi.ac.uk/pdbsum/5est PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5est ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/CELA1_PIG CELA1_PIG] Acts upon elastin.
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/es/5est_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=5est ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The crystal structure of porcine pancreatic elastase (PPE) complexed to carbobenzoxy-alanylisoleucine-boronic acid (ZAIB) is reported to 2.09-A resolution and refined to an R factor of 0.15. This is the first reported structural analysis of PPE with an isoleucine residu in the primary specificity pocket. The results include (1) marked displacement of the inhibitor out of the active site leading to (2) a close (2.2 A) direct contact between B (boron atom of the inhibitor) and N epsilon of His-57 and also (3) covalent bonding (1.5 A) to O gamma of Ser-195. A scheme for the mechanism of inhibition of PPE by ZAIB is proposed. A comparison with a peptidyl difluoromethyl ketone-PPE complex (Ki = 9.5 microns) is made to explain the strong inhibition of PPE by ZAIB (Ki = 0.3 micron). These results lead us to characterize this structure as a time- and space-averaged reaction intermediate, providing fresh insight into the cramped dimensions available in enzymatic catalyses.


==Overview==
Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate.,Takahashi LH, Radhakrishnan R, Rosenfield RE Jr, Meyer EF Jr Biochemistry. 1989 Sep 19;28(19):7610-7. PMID:2611205<ref>PMID:2611205</ref>
The crystal structure of porcine pancreatic elastase (PPE) complexed to carbobenzoxy-alanylisoleucine-boronic acid (ZAIB) is reported to 2.09-A resolution and refined to an R factor of 0.15. This is the first reported structural analysis of PPE with an isoleucine residu in the primary specificity pocket. The results include (1) marked displacement of the inhibitor out of the active site leading to (2) a close (2.2 A) direct contact between B (boron atom of the inhibitor) and N epsilon of His-57 and also (3) covalent bonding (1.5 A) to O gamma of Ser-195. A scheme for the mechanism of inhibition of PPE by ZAIB is proposed. A comparison with a peptidyl difluoromethyl ketone-PPE complex (Ki = 9.5 microns) is made to explain the strong inhibition of PPE by ZAIB (Ki = 0.3 micron). These results lead us to characterize this structure as a time- and space-averaged reaction intermediate, providing fresh insight into the cramped dimensions available in enzymatic catalyses.


==About this Structure==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
5EST is a [[Single protein]] structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EST OCA].
</div>
<div class="pdbe-citations 5est" style="background-color:#fffaf0;"></div>


==Reference==
==See Also==
Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate., Takahashi LH, Radhakrishnan R, Rosenfield RE Jr, Meyer EF Jr, Biochemistry. 1989 Sep 19;28(19):7610-7. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/2611205 2611205]
*[[Elastase 3D structures|Elastase 3D structures]]
[[Category: Pancreatic elastase]]
== References ==
[[Category: Single protein]]
<references/>
[[Category: Meyerjunior, E F.]]
__TOC__
[[Category: Radhakrishnan, R.]]
</StructureSection>
[[Category: Rosenfieldjunior, R E.]]
[[Category: Large Structures]]
[[Category: Takahashi, L H.]]
[[Category: Sus scrofa]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 22:33:55 2008''
[[Category: Meyerjunior EF]]
[[Category: Radhakrishnan R]]
[[Category: Rosenfieldjunior RE]]
[[Category: Takahashi LH]]
Retrieved from "https://proteopedia.org/5est"