1rrw

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[[Image:1rrw.gif|left|200px]]
[[Image:1rrw.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1rrw |SIZE=350|CAPTION= <scene name='initialview01'>1rrw</scene>, resolution 2.21&Aring;
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The line below this paragraph, containing "STRUCTURE_1rrw", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=9MG:9-METHYLGUANINE'>9MG</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydroneopterin_aldolase Dihydroneopterin aldolase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.1.2.25 4.1.2.25] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= FOLB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1280 Staphylococcus aureus])
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-->
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|DOMAIN=
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{{STRUCTURE_1rrw| PDB=1rrw | SCENE= }}
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|RELATEDENTRY=[[1rr5|1RR5]], [[1rri|1RRI]], [[1rry|1RRY]], [[1rs2|1RS2]], [[1rs4|1RS4]], [[1rsd|1RSD]], [[1rsi|1RSI]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1rrw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rrw OCA], [http://www.ebi.ac.uk/pdbsum/1rrw PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1rrw RCSB]</span>
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}}
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'''DHNA complexed with 9-methylguanine'''
'''DHNA complexed with 9-methylguanine'''
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[[Category: Wagner, R.]]
[[Category: Wagner, R.]]
[[Category: Walter, K A.]]
[[Category: Walter, K A.]]
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[[Category: dhna complexed with 9-methylguanine]]
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[[Category: Dhna complexed with 9-methylguanine]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 07:50:18 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:32:07 2008''
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Revision as of 04:50, 3 May 2008

Image:1rrw.gif

Template:STRUCTURE 1rrw

DHNA complexed with 9-methylguanine


Overview

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.

About this Structure

1RRW is a Single protein structure of sequence from Staphylococcus aureus. Full crystallographic information is available from OCA.

Reference

Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization., Sanders WJ, Nienaber VL, Lerner CG, McCall JO, Merrick SM, Swanson SJ, Harlan JE, Stoll VS, Stamper GF, Betz SF, Condroski KR, Meadows RP, Severin JM, Walter KA, Magdalinos P, Jakob CG, Wagner R, Beutel BA, J Med Chem. 2004 Mar 25;47(7):1709-18. PMID:15027862 Page seeded by OCA on Sat May 3 07:50:18 2008

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OCA

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