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[[Image:2ykn.png|left|200px]]
==CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH A DIFLUOROMETHYLBENZOXAZOLE (DFMB) PYRIMIDINE THIOETHER DERIVATIVE, A NON-NUCLEOSIDE RT INHIBITOR (NNRTI)==
<StructureSection load='2ykn' size='340' side='right' caption='[[2ykn]], [[Resolution|resolution]] 2.12&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2ykn]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_type_1_bh10 Human immunodeficiency virus type 1 bh10]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2YKN OCA]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=YKN:2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE'>YKN</scene><br>
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2vg7|2vg7]], [[1ajv|1ajv]], [[1har|1har]], [[1hps|1hps]], [[1t7k|1t7k]], [[1d4j|1d4j]], [[1r0a|1r0a]], [[1hpz|1hpz]], [[2vg6|2vg6]], [[1hqe|1hqe]], [[1qe1|1qe1]], [[1npa|1npa]], [[1ajx|1ajx]], [[1ebk|1ebk]], [[1tvr|1tvr]], [[1s6p|1s6p]], [[1ikv|1ikv]], [[1bqm|1bqm]], [[1w5y|1w5y]], [[1hos|1hos]], [[1ikw|1ikw]], [[1s6q|1s6q]], [[3hvt|3hvt]], [[1ec1|1ec1]], [[1ec0|1ec0]], [[2xyf|2xyf]], [[1t05|1t05]], [[1rvq|1rvq]], [[1d4i|1d4i]], [[1meu|1meu]], [[1s9g|1s9g]], [[2be2|2be2]], [[1hnv|1hnv]], [[1rvr|1rvr]], [[1ikx|1ikx]], [[1w5w|1w5w]], [[1iky|1iky]], [[1qmc|1qmc]], [[1n6q|1n6q]], [[1d4h|1d4h]], [[1rvn|1rvn]], [[1hbv|1hbv]], [[1htf|1htf]], [[1rtd|1rtd]], [[1ec2|1ec2]], [[2hmi|2hmi]], [[1w5v|1w5v]], [[1sv5|1sv5]], [[2uy0|2uy0]], [[1hmv|1hmv]], [[2bbb|2bbb]], [[1s9e|1s9e]], [[2x4u|2x4u]], [[1n5y|1n5y]], [[1dlo|1dlo]], [[1heg|1heg]], [[1rvp|1rvp]], [[1rvl|1rvl]], [[1dw6|1dw6]], [[1eet|1eet]], [[1w5x|1w5x]], [[1yt9|1yt9]], [[2b6a|2b6a]], [[1htg|1htg]], [[1hvu|1hvu]], [[1ebw|1ebw]], [[2ban|2ban]], [[1rdh|1rdh]], [[2xye|2xye]], [[1eby|1eby]], [[1j5o|1j5o]], [[1rvo|1rvo]], [[1hvp|1hvp]], [[1mes|1mes]], [[1ec3|1ec3]], [[1hef|1hef]], [[1hih|1hih]], [[1hni|1hni]], [[1tv6|1tv6]], [[1a9m|1a9m]], [[1ebz|1ebz]], [[2b5j|2b5j]], [[1hys|1hys]], [[1met|1met]], [[1t03|1t03]], [[1axa|1axa]], [[1mer|1mer]], [[1npw|1npw]], [[3tlh|3tlh]], [[1suq|1suq]], [[2uxz|2uxz]], [[1hvk|1hvk]], [[1sbg|1sbg]], [[1bqn|1bqn]], [[1uwb|1uwb]], [[2vg5|2vg5]], [[1rvm|1rvm]], [[1hte|1hte]], [[1hrh|1hrh]], [[1npv|1npv]], [[1hqu|1hqu]], [[2ykm|2ykm]]</td></tr>
<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span></td></tr>
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ykn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ykn OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2ykn RCSB], [http://www.ebi.ac.uk/pdbsum/2ykn PDBsum]</span></td></tr>
<table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
This paper reports the synthesis and antiviral properties of new difluoromethylbenzoxazole (DFMB) pyrimidine thioether derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors. By use of a combination of structural biology study and traditional medicinal chemistry, several members of this novel class were synthesized using a single electron transfer chain process (radical nucleophilic substitution, S(RN)1) and were found to be potent against wild-type HIV-1 reverse transcriptase, with low cytotoxicity but with moderate activity against drug-resistant strains. The most promising compound 24 showed a significant EC(50) value close to 6.4 nM against HIV-1 IIIB, a moderate EC(50) value close to 54 muM against an NNRTI resistant double mutant (K103N + Y181C), but an excellent selectivity index &gt;15477 (CC(50) &gt; 100 muM).


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Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.,Boyer J, Arnoult E, Medebielle M, Guillemont J, Unge J, Jochmans D J Med Chem. 2011 Dec 8;54(23):7974-85. Epub 2011 Nov 4. PMID:22017513<ref>PMID:22017513</ref>
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===CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH A DIFLUOROMETHYLBENZOXAZOLE (DFMB) PYRIMIDINE THIOETHER DERIVATIVE, A NON-NUCLEOSIDE RT INHIBITOR (NNRTI)===
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
 
</div>
 
== References ==
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{{ABSTRACT_PUBMED_22017513}}
 
==About this Structure==
[[2ykn]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_type_1_bh10 Human immunodeficiency virus type 1 bh10]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2YKN OCA].
 
==Reference==
<ref group="xtra">PMID:022017513</ref><references group="xtra"/>
[[Category: Human immunodeficiency virus type 1 bh10]]
[[Category: Human immunodeficiency virus type 1 bh10]]
[[Category: Arnoult, E.]]
[[Category: Arnoult, E.]]

Revision as of 07:51, 14 May 2014

CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH A DIFLUOROMETHYLBENZOXAZOLE (DFMB) PYRIMIDINE THIOETHER DERIVATIVE, A NON-NUCLEOSIDE RT INHIBITOR (NNRTI)

2ykn, resolution 2.12Å

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