View source for 4ce9


==Interrogating HIV integrase for compounds that bind- a SAMPL challenge==
<StructureSection load='4ce9' size='340' side='right'caption='[[4ce9]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[4ce9]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CE9 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CE9 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACY:ACETIC+ACID'>ACY</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=O3N:(2S)-2-(2-CARBOXYETHYL)-6-{[{2-[(CYCLOHEXYLMETHYL)CARBAMOYL]BENZYL}(PROP-2-EN-1-YL)AMINO]METHYL}-2,3-DIHYDRO-1,4-BENZODIOXINE-5-CARBOXYLIC+ACID'>O3N</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">[[4cea|4cea]], [[4ceb|4ceb]], [[4cec|4cec]], [[4ced|4ced]], [[4cee|4cee]], [[4cef|4cef]], [[4ceo|4ceo]], [[4ceq|4ceq]], [[4cer|4cer]], [[4ces|4ces]]</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA-directed_DNA_polymerase DNA-directed DNA polymerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.7 2.7.7.7] </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=4ce9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ce9 OCA], [http://pdbe.org/4ce9 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ce9 RCSB], [http://www.ebi.ac.uk/pdbsum/4ce9 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ce9 ProSAT]</span></td></tr>
</table>
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== Publication Abstract from PubMed ==
Tremendous gains and novel methods are often developed when people are challenged to do something new or difficult. This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. This paper describes the methods used to obtain these data and the chemistry involved.

Interrogating HIV integrase for compounds that bind- a SAMPL challenge.,Peat TS, Dolezal O, Newman J, Mobley D, Deadman JJ J Comput Aided Mol Des. 2014 Feb 16. PMID:24532034<ref>PMID:24532034</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<div class="pdbe-citations 4ce9" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: DNA-directed DNA polymerase]]
[[Category: Large Structures]]
[[Category: Peat, T S]]
[[Category: Structure based drug design]]
[[Category: Transferase]]