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==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==
<StructureSection load='1rs2' size='340' side='right' caption='[[1rs2]], [[Resolution|resolution]] 2.31&Aring;' scene=''>
<StructureSection load='1rs2' size='340' side='right'caption='[[1rs2]], [[Resolution|resolution]] 2.31&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[1rs2]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"micrococcus_aureus"_(rosenbach_1884)_zopf_1885 "micrococcus aureus" (rosenbach 1884) zopf 1885]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1RS2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1RS2 FirstGlance]. <br>
<table><tr><td colspan='2'>[[1rs2]] 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=1RS2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1RS2 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=209:8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE'>209</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.31&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1rr5|1rr5]], [[1rri|1rri]], [[1rrw|1rrw]], [[1rry|1rry]], [[1rs4|1rs4]], [[1rsd|1rsd]], [[1rsi|1rsi]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=209:8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE'>209</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">FOLB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1280 "Micrococcus aureus" (Rosenbach 1884) Zopf 1885])</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=1rs2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rs2 OCA], [https://pdbe.org/1rs2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1rs2 RCSB], [https://www.ebi.ac.uk/pdbsum/1rs2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1rs2 ProSAT]</span></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><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></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1rs2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rs2 OCA], [http://pdbe.org/1rs2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1rs2 RCSB], [http://www.ebi.ac.uk/pdbsum/1rs2 PDBsum]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[[http://www.uniprot.org/uniprot/FOLB_STAAU FOLB_STAAU]] Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin.  
[https://www.uniprot.org/uniprot/FOLB_STAAU FOLB_STAAU] Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin.
== Evolutionary Conservation ==
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
Check<jmol>
   <jmolCheckbox>
   <jmolCheckbox>
     <scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/rs/1rs2_consurf.spt"</scriptWhenChecked>
     <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/rs/1rs2_consurf.spt"</scriptWhenChecked>
     <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
     <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
     <text>to colour the structure by Evolutionary Conservation</text>
     <text>to colour the structure by Evolutionary Conservation</text>
   </jmolCheckbox>
   </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/chain_selection.php?pdb_ID=2ata ConSurf].
</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=1rs2 ConSurf].
<div style="clear:both"></div>
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
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.
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<ref>PMID:15027862</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 1rs2" style="background-color:#fffaf0;"></div>


==See Also==
==See Also==
*[[Aldolase|Aldolase]]
*[[Aldolase 3D structures|Aldolase 3D structures]]
== References ==
*[[Chorismate synthase|Chorismate synthase]]
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Dihydroneopterin aldolase]]
[[Category: Large Structures]]
[[Category: Betz, S F]]
[[Category: Staphylococcus aureus]]
[[Category: Beutel, B A]]
[[Category: Betz SF]]
[[Category: Condroski, K R]]
[[Category: Beutel BA]]
[[Category: Harlan, J E]]
[[Category: Condroski KR]]
[[Category: Jakob, C G]]
[[Category: Harlan JE]]
[[Category: Lerner, C G]]
[[Category: Jakob CG]]
[[Category: Magdalinos, P]]
[[Category: Lerner CG]]
[[Category: McCall, J O]]
[[Category: Magdalinos P]]
[[Category: Meadows, R P]]
[[Category: McCall JO]]
[[Category: Merrick, S M]]
[[Category: Meadows RP]]
[[Category: Nienaber, V L]]
[[Category: Merrick SM]]
[[Category: Sanders, W J]]
[[Category: Nienaber VL]]
[[Category: Severin, J M]]
[[Category: Sanders WJ]]
[[Category: Stamper, G F]]
[[Category: Severin JM]]
[[Category: Stoll, V S]]
[[Category: Stamper GF]]
[[Category: Swanson, S J]]
[[Category: Stoll VS]]
[[Category: Wagner, R]]
[[Category: Swanson SJ]]
[[Category: Walter, K A]]
[[Category: Wagner R]]
[[Category: 3-dimethyl-3]]
[[Category: Walter KA]]
[[Category: 6-dioneterin aldolase]]
[[Category: 7-dihydropurine-2]]
[[Category: 8-dihydroneop8-amino-1]]
[[Category: Dhna]]
[[Category: Lyase]]

Latest revision as of 11:25, 14 February 2024

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

Structural highlights

1rs2 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 2.31Å
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

1rs2, resolution 2.31Å

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