1rs2: Difference between revisions

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[[Image:1rs2.gif|left|200px]]
{{Seed}}
[[Image:1rs2.png|left|200px]]


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{{STRUCTURE_1rs2|  PDB=1rs2  |  SCENE=  }}  
{{STRUCTURE_1rs2|  PDB=1rs2  |  SCENE=  }}  


'''DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione'''
===DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione===




==Overview==
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Potent inhibitors of 7,8-dihydroneopterin aldolase (DHNA; EC 4.1.2.25) have been discovered using CrystaLEAD X-ray crystallographic high-throughput screening followed by structure-directed optimization. Screening of a 10 000 compound random library provided several low affinity leads and their corresponding X-ray crystal structures bound to the enzyme. The presence of a common structural feature in each of the leads suggested a strategy for the construction of a directed library of approximately 1000 compounds that were screened for inhibitory activity in a traditional enzyme assay. Several lead compounds with IC(50) values of about 1 microM against DHNA were identified, and crystal structures of their enzyme-bound complexes were obtained by cocrystallization. Structure-directed optimization of one of the leads thus identified afforded potent inhibitors with submicromolar IC(50) values.
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{{ABSTRACT_PUBMED_15027862}}


==About this Structure==
==About this Structure==
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[[Category: 7,8-dihydroneop8-amino-1,3-dimethyl-3,7-dihydropurine-2,6-dioneterin aldolase]]
[[Category: 7,8-dihydroneop8-amino-1,3-dimethyl-3,7-dihydropurine-2,6-dioneterin aldolase]]
[[Category: Dhna]]
[[Category: Dhna]]
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