1rsi

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[[Image:1rsi.gif|left|200px]]
 
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{{Structure
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==DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine==
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|PDB= 1rsi |SIZE=350|CAPTION= <scene name='initialview01'>1rsi</scene>, resolution 2.20&Aring;
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<StructureSection load='1rsi' size='340' side='right'caption='[[1rsi]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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|SITE=
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=977:2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL'>977</scene>
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<table><tr><td colspan='2'>[[1rsi]] 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=1RSI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1RSI FirstGlance]. <br>
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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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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
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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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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=977:2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL'>977</scene></td></tr>
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|DOMAIN=
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=1rsi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rsi OCA], [https://pdbe.org/1rsi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1rsi RCSB], [https://www.ebi.ac.uk/pdbsum/1rsi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1rsi ProSAT]</span></td></tr>
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|RELATEDENTRY=[[1rr5|1RR5]], [[1rri|1RRI]], [[1rrw|1RRW]], [[1rry|1RRY]], [[1rs2|1RS2]], [[1rs4|1RS4]], [[1rsd|1RSD]]
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</table>
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1rsi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rsi OCA], [http://www.ebi.ac.uk/pdbsum/1rsi PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1rsi RCSB]</span>
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== Function ==
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}}
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[https://www.uniprot.org/uniprot/FOLB_STAAU FOLB_STAAU] Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin.
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/rs/1rsi_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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=1rsi ConSurf].
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<div style="clear:both"></div>
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'''DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine'''
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==See Also==
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*[[Aldolase 3D structures|Aldolase 3D structures]]
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__TOC__
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==Overview==
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</StructureSection>
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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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[[Category: Large Structures]]
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==About this Structure==
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1RSI 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=1RSI OCA].
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==Reference==
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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]
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[[Category: Dihydroneopterin aldolase]]
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[[Category: Single protein]]
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[[Category: Staphylococcus aureus]]
[[Category: Staphylococcus aureus]]
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[[Category: Betz, S F.]]
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[[Category: Betz SF]]
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[[Category: Beutel, B A.]]
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[[Category: Beutel BA]]
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[[Category: Condroski, K R.]]
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[[Category: Condroski KR]]
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[[Category: Harlan, J E.]]
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[[Category: Harlan JE]]
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[[Category: Jakob, C G.]]
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[[Category: Jakob CG]]
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[[Category: Lerner, C G.]]
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[[Category: Lerner CG]]
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[[Category: Magdalinos, P.]]
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[[Category: Magdalinos P]]
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[[Category: McCall, J O.]]
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[[Category: McCall JO]]
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[[Category: Meadows, R P.]]
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[[Category: Meadows RP]]
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[[Category: Merrick, S M.]]
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[[Category: Merrick SM]]
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[[Category: Nienaber, V L.]]
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[[Category: Nienaber VL]]
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[[Category: Sanders, W J.]]
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[[Category: Sanders WJ]]
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[[Category: Severin, J M.]]
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[[Category: Severin JM]]
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[[Category: Stamper, G F.]]
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[[Category: Stamper GF]]
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[[Category: Stoll, V S.]]
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[[Category: Stoll VS]]
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[[Category: Swanson, S J.]]
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[[Category: Swanson SJ]]
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[[Category: Wagner, R.]]
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[[Category: Wagner R]]
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[[Category: Walter, K A.]]
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[[Category: Walter KA]]
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[[Category: 2-amino-5-bromo-3-hydroxy-6-phenylpyrimidine]]
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[[Category: 7,8-dihydroneopterin aldolase]]
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[[Category: dhna]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:32:20 2008''
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Current revision

DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine

PDB ID 1rsi

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