1rsd: Difference between revisions

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New page: left|200px<br /><applet load="1rsd" size="450" color="white" frame="true" align="right" spinBox="true" caption="1rsd, resolution 2.50Å" /> '''DHNA complex with 3-...
 
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[[Image:1rsd.gif|left|200px]]<br /><applet load="1rsd" size="450" color="white" frame="true" align="right" spinBox="true"
caption="1rsd, resolution 2.50&Aring;" />
'''DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide'''<br />


==Overview==
==DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide==
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.
<StructureSection load='1rsd' size='340' side='right'caption='[[1rsd]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[1rsd]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1RSD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1RSD FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=PSB:3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE'>PSB</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1rsd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rsd OCA], [https://pdbe.org/1rsd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1rsd RCSB], [https://www.ebi.ac.uk/pdbsum/1rsd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1rsd ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/FOLB_STAAU FOLB_STAAU] Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin.
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/rs/1rsd_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1rsd ConSurf].
<div style="clear:both"></div>


==About this Structure==
==See Also==
1RSD 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 PSB 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://ispc.weizmann.ac.il/oca-bin/ocashort?id=1RSD OCA].
*[[Aldolase 3D structures|Aldolase 3D structures]]
 
__TOC__
==Reference==
</StructureSection>
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]
[[Category: Large Structures]]
[[Category: Dihydroneopterin aldolase]]
[[Category: Single protein]]
[[Category: Staphylococcus aureus]]
[[Category: Staphylococcus aureus]]
[[Category: Betz, S.F.]]
[[Category: Betz SF]]
[[Category: Beutel, B.A.]]
[[Category: Beutel BA]]
[[Category: Condroski, K.R.]]
[[Category: Condroski KR]]
[[Category: Harlan, J.E.]]
[[Category: Harlan JE]]
[[Category: Jakob, C.G.]]
[[Category: Jakob CG]]
[[Category: Lerner, C.G.]]
[[Category: Lerner CG]]
[[Category: Magdalinos, P.]]
[[Category: Magdalinos P]]
[[Category: McCall, J.O.]]
[[Category: McCall JO]]
[[Category: Meadows, R.P.]]
[[Category: Meadows RP]]
[[Category: Merrick, S.M.]]
[[Category: Merrick SM]]
[[Category: Nienaber, V.L.]]
[[Category: Nienaber VL]]
[[Category: Sanders, W.J.]]
[[Category: Sanders WJ]]
[[Category: Severin, J.M.]]
[[Category: Severin JM]]
[[Category: Stamper, G.F.]]
[[Category: Stamper GF]]
[[Category: Stoll, V.S.]]
[[Category: Stoll VS]]
[[Category: Swanson, S.J.]]
[[Category: Swanson SJ]]
[[Category: Wagner, R.]]
[[Category: Wagner R]]
[[Category: Walter, K.A.]]
[[Category: Walter KA]]
[[Category: PSB]]
[[Category: 2]]
[[Category: 3-(5-amino-7-hydroxy-[1]]
[[Category: 3]triazolo[4]]
[[Category: 5-d]pyrimidin-2-yl)-n-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide]]
[[Category: 7]]
[[Category: 8-dihydroneopterin aldolase]]
[[Category: dhna]]
 
''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Wed Nov 21 01:50:18 2007''

Latest revision as of 11:25, 14 February 2024

DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamideDHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide

Structural highlights

1rsd is a 1 chain structure with sequence from Staphylococcus aureus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 2.5Å
Ligands:
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

FOLB_STAAU Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin.

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

See Also

1rsd, resolution 2.50Å

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