1rs2: Difference between revisions

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[[Image:1rs2.gif|left|200px]]<br /><applet load="1rs2" size="350" color="white" frame="true" align="right" spinBox="true"
[[Image:1rs2.gif|left|200px]]
caption="1rs2, resolution 2.31&Aring;" />
 
'''DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione'''<br />
{{Structure
|PDB= 1rs2 |SIZE=350|CAPTION= <scene name='initialview01'>1rs2</scene>, resolution 2.31&Aring;
|SITE=
|LIGAND= <scene name='pdbligand=209:8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE'>209</scene>
|ACTIVITY= [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]
|GENE= FOLB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1280 Staphylococcus aureus])
}}
 
'''DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione'''
 


==Overview==
==Overview==
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==About this Structure==
==About this Structure==
1RS2 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus] with <scene name='pdbligand=209:'>209</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1RS2 OCA].  
1RS2 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1RS2 OCA].  


==Reference==
==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:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15027862 15027862]
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:[http://www.ncbi.nlm.nih.gov/pubmed/15027862 15027862]
[[Category: Dihydroneopterin aldolase]]
[[Category: Dihydroneopterin aldolase]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: dhna]]
[[Category: dhna]]


''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 14:54:00 2008''
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 13:55:33 2008''

Revision as of 14:55, 20 March 2008

File:1rs2.gif


PDB ID 1rs2

Drag the structure with the mouse to rotate
, resolution 2.31Å
Ligands:
Gene: FOLB (Staphylococcus aureus)
Activity: Dihydroneopterin aldolase, with EC number 4.1.2.25
Coordinates: save as pdb, mmCIF, xml



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


OverviewOverview

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 StructureAbout this Structure

1RS2 is a Single protein structure of sequence from Staphylococcus aureus. Full crystallographic information is available from OCA.

ReferenceReference

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

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