4cgi

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

spinqualitylabelsall models 4cgi, resolution 2.07Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4cgi is a 2 chain structure with sequence from 9hiv1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: ACT, NZL, SO4 Related: 4cgd, 4cgf, 4cgg, 4cgh, 4cgj Activity: DNA-directed DNA polymerase, with EC number 2.7.7.7 Resources: FirstGlance, OCA, RCSB, PDBsum 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 We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge.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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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