4tuh: Difference between revisions
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[4tuh]] is a 8 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=4TUH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4TUH FirstGlance]. <br> | <table><tr><td colspan='2'>[[4tuh]] is a 8 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=4TUH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4TUH FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.8Å</td></tr> | ||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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'>[https://proteopedia.org/fgij/fg.htm?mol=4tuh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tuh OCA], [https://pdbe.org/4tuh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4tuh RCSB], [https://www.ebi.ac.uk/pdbsum/4tuh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4tuh ProSAT]</span></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=4tuh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tuh OCA], [https://pdbe.org/4tuh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4tuh RCSB], [https://www.ebi.ac.uk/pdbsum/4tuh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4tuh ProSAT]</span></td></tr> | ||
</table> | </table> | ||
Latest revision as of 03:48, 28 December 2023
Bcl-xL in complex with inhibitor (Compound 10)Bcl-xL in complex with inhibitor (Compound 10)
Structural highlights
FunctionB2CL1_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. See AlsoReferences
|
| ||||||||||||||||||