5f02: Difference between revisions

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
-The entry 5f02 is ON HOLD
+==CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide==
+<StructureSection load='5f02' size='340' side='right'caption='[[5f02]], [[Resolution|resolution]] 1.43&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[5f02]] 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=5F02 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5F02 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]] 1.43&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5T9:(2~{S},4~{R})-4-[(2-CHLORANYL-4-METHOXY-PHENYL)-BIS(OXIDANYL)-$L^{4}-SULFANYL]-1-[3-(5-CHLORANYLPYRIDIN-2-YL)AZETIDIN-3-YL]CARBONYL-~{N}-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE'>5T9</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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=5f02 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5f02 OCA], [https://pdbe.org/5f02 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5f02 RCSB], [https://www.ebi.ac.uk/pdbsum/5f02 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5f02 ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/CATL1_HUMAN CATL1_HUMAN] Important for the overall degradation of proteins in lysosomes.
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+We present a series of small molecule drug discovery case studies where computational methods were prospectively employed to impact Roche research projects, with the aim of highlighting those methods that provide real added value. Our brief accounts encompass a broad range of methods and techniques applied to a variety of enzymes and receptors. Most of these are based on judicious application of knowledge about molecular conformations and interactions: filling of lipophilic pockets to gain affinity or selectivity, addition of polar substituents, scaffold hopping, transfer of SAR, conformation analysis, and molecular overlays. A case study of sequence-driven focused screening is presented to illustrate how appropriate preprocessing of information enables effective exploitation of prior knowledge. We conclude that qualitative statements enabling chemists to focus on promising regions of chemical space are often more impactful than quantitative prediction.
-Authors: Banner, D., Benz, J., Stihle, M., Kuglstatter, A.
+A Real-World Perspective on Molecular Design.,Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Korner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M J Med Chem. 2016 Feb 24. PMID:26878596<ref>PMID:26878596</ref>
-Description: CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
-[[Category: Kuglstatter, A]]
+<div class="pdbe-citations 5f02" style="background-color:#fffaf0;"></div>
-[[Category: Benz, J]]
-[[Category: Stihle, M]]
+==See Also==
-[[Category: Banner, D]]
+*[[Cathepsin 3D structures|Cathepsin 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Homo sapiens]]
+[[Category: Large Structures]]
+[[Category: Banner D]]
+[[Category: Benz J]]
+[[Category: Kuglstatter A]]
+[[Category: Stihle M]]