4tuh: Difference between revisions
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==Bcl-xL in complex with inhibitor (Compound 10)== | ==Bcl-xL in complex with inhibitor (Compound 10)== | ||
<StructureSection load='4tuh' size='340' side='right' caption='[[4tuh]], [[Resolution|resolution]] 1.80Å' scene=''> | <StructureSection load='4tuh' size='340' side='right' caption='[[4tuh]], [[Resolution|resolution]] 1.80Å' scene=''> | ||
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<table><tr><td colspan='2'>[[4tuh]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4TUH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4TUH FirstGlance]. <br> | <table><tr><td colspan='2'>[[4tuh]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4TUH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4TUH FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=38H:2-[8-(1,3-BENZOTHIAZOL-2-YLCARBAMOYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL]-5-{3-[4-(1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL)PHENOXY]PROPYL}-1,3-THIAZOLE-4-CARBOXYLIC+ACID'>38H</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=38H:2-[8-(1,3-BENZOTHIAZOL-2-YLCARBAMOYL)-3,4-DIHYDROISOQUINOLIN-2(1H)-YL]-5-{3-[4-(1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL)PHENOXY]PROPYL}-1,3-THIAZOLE-4-CARBOXYLIC+ACID'>38H</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4tuh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tuh OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4tuh RCSB], [http://www.ebi.ac.uk/pdbsum/4tuh PDBsum]</span></td></tr> | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4tuh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tuh OCA], [http://pdbe.org/4tuh PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4tuh RCSB], [http://www.ebi.ac.uk/pdbsum/4tuh PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4tuh ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | == Function == | ||
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
</div> | </div> | ||
<div class="pdbe-citations 4tuh" style="background-color:#fffaf0;"></div> | |||
== References == | == References == | ||
<references/> | <references/> | ||
Revision as of 12:57, 5 August 2016
Bcl-xL in complex with inhibitor (Compound 10)Bcl-xL in complex with inhibitor (Compound 10)
Structural highlights
Function[B2CL1_HUMAN] Potent inhibitor of cell death. Inhibits activation of caspases (By similarity). Appears to regulate cell death by blocking the voltage-dependent anion channel (VDAC) by binding to it and preventing the release of the caspase activator, CYC1, from the mitochondrial membrane. Also acts as a regulator of G2 checkpoint and progression to cytokinesis during mitosis.[1] [2] Isoform Bcl-X(S) promotes apoptosis.[3] [4] Publication Abstract from PubMedBecause of the promise of BCL-2 antagonists in combating chronic lymphocytic leukemia (CLL) and non-Hodgkin's lymphoma (NHL), interest in additional selective antagonists of antiapoptotic proteins has grown. Beginning with a series of selective, potent BCL-XL antagonists containing an undesirable hydrazone functionality, in silico design and X-ray crystallography were utilized to develop alternative scaffolds that retained the selectivity and potency of the starting compounds. Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL.,Koehler MF, Bergeron P, Choo EF, Lau K, Ndubaku C, Dudley D, Gibbons P, Sleebs BE, Rye CS, Nikolakopoulos G, Bui C, Kulasegaram S, Kersten WJ, Smith BJ, Czabotar PE, Colman PM, Huang DC, Baell JB, Watson KG, Hasvold L, Tao ZF, Wang L, Souers AJ, Elmore SW, Flygare JA, Fairbrother WJ, Lessene G ACS Med Chem Lett. 2014 Mar 21;5(6):662-7. doi: 10.1021/ml500030p. eCollection, 2014 Jun 12. PMID:24944740[5] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. References
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