3vq6: Difference between revisions

← Older edit Newer edit →

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

OCA

@@ Line 1: / Line 1: @@
-[[Image:3vq6.jpg|left|200px]]
+==HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol==
+<StructureSection load='3vq6' size='340' side='right' caption='[[3vq6]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3vq6]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3VQ6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3VQ6 FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BCK:(1-METHYL-5-PHENYL-1H-PYRAZOL-4-YL)METHANOL'>BCK</scene>, <scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3l3u|3l3u]], [[3l3v|3l3v]], [[3ovn|3ovn]], [[3vq4|3vq4]], [[3vq5|3vq5]], [[3vq7|3vq7]], [[3vq8|3vq8]], [[3vq9|3vq9]], [[3vqa|3vqa]], [[3vqb|3vqb]], [[3vqc|3vqc]], [[3vqd|3vqd]], [[3vqe|3vqe]], [[3vqp|3vqp]], [[3vqq|3vqq]]</td></tr>
+<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 Human immunodeficiency virus 1])</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=3vq6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3vq6 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3vq6 RCSB], [http://www.ebi.ac.uk/pdbsum/3vq6 PDBsum]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Fragment screening is becoming widely accepted as a technique to identify hit compounds for the development of novel lead compounds. In neighboring laboratories, we have recently, and independently, performed a fragment screening campaign on the HIV-1 integrase core domain (IN) using similar commercially purchased fragment libraries. The two campaigns used different screening methods for the preliminary identification of fragment hits; one used saturation transfer difference nuclear magnetic resonance spectroscopy (STD-NMR), and the other used surface plasmon resonance (SPR) spectroscopy. Both initial screens were followed by X-ray crystallography. Using the STD-NMR/X-ray approach, 15 IN/fragment complexes were identified, whereas the SPR/X-ray approach found 6 complexes. In this article, we compare the approaches that were taken by each group and the results obtained, and we look at what factors could potentially influence the final results. We find that despite using different approaches with little overlap of initial hits, both approaches identified binding sites on IN that provided a basis for fragment-based lead discovery and further lead development. Comparison of hits identified in the two studies highlights a key role for both the conditions under which fragment binding is measured and the criteria selected to classify hits.
-{{STRUCTURE_3vq6|  PDB=3vq6  |  SCENE=  }}
+Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?,Wielens J, Headey SJ, Rhodes DI, Mulder RJ, Dolezal O, Deadman JJ, Newman J, Chalmers DK, Parker MW, Peat TS, Scanlon MJ J Biomol Screen. 2012 Nov 13. PMID:23139382<ref>PMID:23139382</ref>
-===HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol===
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-{{ABSTRACT_PUBMED_23139382}}
+== References ==
+<references/>
-==About this Structure==
+__TOC__
-[[3vq6]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3VQ6 OCA].
+</StructureSection>
 [[Category: Human immunodeficiency virus 1]]
-[[Category: Chalmers, D K.]]
+[[Category: Chalmers, D K]]
-[[Category: Parker, M W.]]
+[[Category: Parker, M W]]
-[[Category: Scanlon, M J.]]
+[[Category: Scanlon, M J]]
-[[Category: Wielens, J.]]
+[[Category: Wielens, J]]
 [[Category: Dna binding]]
 [[Category: Dna cleavage]]