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[[Image:2o7n.gif|left|200px]]
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{{STRUCTURE_2o7n|  PDB=2o7n  |  SCENE=  }}
'''CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile'''


==CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile==
<StructureSection load='2o7n' size='340' side='right'caption='[[2o7n]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2o7n]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2O7N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2O7N 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]] 1.75&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2O7:7A-[(4-CYANOPHENYL)METHYL]-6-(3,5-DICHLOROPHENYL)-5-OXO-2,3,5,7A-TETRAHYDRO-1H-PYRROLO[1,2-A]PYRROLE-7-CARBONITRILE'>2O7</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=2o7n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2o7n OCA], [https://pdbe.org/2o7n PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2o7n RCSB], [https://www.ebi.ac.uk/pdbsum/2o7n PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2o7n ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/ITAL_HUMAN ITAL_HUMAN] Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated killing, and antibody dependent killing by granulocytes and monocytes.
== 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/o7/2o7n_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.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=2o7n ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
A new class of lymphocyte function-associated antigen-1 (LFA-1) antagonists is described. Elaboration of the 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold resulted in the synthesis of potent inhibitors of the LFA-1/ICAM-1 interaction. Along with the in vitro activity, we present the X-ray crystal structure of the complex of compound 9b, in a novel binding mode to the I-domain of LFA-1.


==Overview==
Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold.,Dodd DS, Sheriff S, Chang CJ, Stetsko DK, Phillips LM, Zhang Y, Launay M, Potin D, Vaccaro W, Poss MA, McKinnon M, Barrish JC, Suchard SJ, Murali Dhar TG Bioorg Med Chem Lett. 2007 Apr 1;17(7):1908-11. Epub 2007 Jan 24. PMID:17291752<ref>PMID:17291752</ref>
A new class of lymphocyte function-associated antigen-1 (LFA-1) antagonists is described. Elaboration of the 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold resulted in the synthesis of potent inhibitors of the LFA-1/ICAM-1 interaction. Along with the in vitro activity, we present the X-ray crystal structure of the complex of compound 9b, in a novel binding mode to the I-domain of LFA-1.


==About this Structure==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
2O7N is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2O7N OCA].
</div>
<div class="pdbe-citations 2o7n" style="background-color:#fffaf0;"></div>


==Reference==
==See Also==
Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold., Dodd DS, Sheriff S, Chang CJ, Stetsko DK, Phillips LM, Zhang Y, Launay M, Potin D, Vaccaro W, Poss MA, McKinnon M, Barrish JC, Suchard SJ, Murali Dhar TG, Bioorg Med Chem Lett. 2007 Apr 1;17(7):1908-11. Epub 2007 Jan 24. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17291752 17291752]
*[[Integrin 3D structures|Integrin 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Large Structures]]
[[Category: Sheriff, S.]]
[[Category: Sheriff S]]
[[Category: Inhibitor,protein/ligand complex]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 10:25:21 2008''

Latest revision as of 10:33, 30 August 2023

CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile

2o7n, resolution 1.75Å

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