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==Interrogating HIV integrase for compounds that bind- a SAMPL challenge== | |||
<StructureSection load='4cf8' size='340' side='right' caption='[[4cf8]], [[Resolution|resolution]] 1.65Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[4cf8]] 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=4CF8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CF8 FirstGlance]. <br> | |||
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACY:ACETIC+ACID'>ACY</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=V7H:(2S)-2-(3-HYDROXY-3-OXOPROPYL)-6-[[[2-[(PHENYLMETHYL)CARBAMOYL]PHENYL]METHYLAMINO]METHYL]-2,3-DIHYDRO-1,4-BENZODIOXINE-5-CARBOXYLIC+ACID'>V7H</scene><br> | |||
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4ce9|4ce9]], [[4cea|4cea]], [[4ceb|4ceb]], [[4cec|4cec]], [[4ced|4ced]], [[4cee|4cee]], [[4cef|4cef]], [[4ceo|4ceo]], [[4ceq|4ceq]], [[4cer|4cer]], [[4ces|4ces]], [[4cez|4cez]], [[4cf0|4cf0]], [[4cf1|4cf1]], [[4cf2|4cf2]], [[4cf9|4cf9]], [[4cfa|4cfa]], [[4cfb|4cfb]], [[4cfc|4cfc]], [[4cfd|4cfd]]</td></tr> | |||
<tr><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4cf8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cf8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cf8 RCSB], [http://www.ebi.ac.uk/pdbsum/4cf8 PDBsum]</span></td></tr> | |||
<table> | |||
<div style="background-color:#fffaf0;"> | |||
== 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®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
</div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: 9hiv1]] | |||
[[Category: DNA-directed DNA polymerase]] | [[Category: DNA-directed DNA polymerase]] | ||
[[Category: Peat, T S.]] | [[Category: Peat, T S.]] | ||
[[Category: Structure based drug design]] | [[Category: Structure based drug design]] | ||
[[Category: Transferase]] | [[Category: Transferase]] | ||
Revision as of 08:14, 25 June 2014
Interrogating HIV integrase for compounds that bind- a SAMPL challengeInterrogating HIV integrase for compounds that bind- a SAMPL challenge
Structural highlights
Publication Abstract from PubMedTremendous 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. References
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