5etq: Difference between revisions

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-'''Unreleased structure'''
-The entry 5etq is ON HOLD  until Paper Publication
+==S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.96 angstrom resolution==
+<StructureSection load='5etq' size='340' side='right' caption='[[5etq]], [[Resolution|resolution]] 1.96&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[5etq]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ETQ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ETQ FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=APC:DIPHOSPHOMETHYLPHOSPHONIC+ACID+ADENOSYL+ESTER'>APC</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=YH2:4-{[(2-AMINO-6-OXO-6,9-DIHYDRO-1H-PURIN-8-YL)SULFANYL]METHYL}BENZONITRILE'>YH2</scene></td></tr>
+<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CSO:S-HYDROXYCYSTEINE'>CSO</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4m5h|4m5h]], [[5etk|5etk]], [[5etl|5etl]], [[5etm|5etm]], [[5etn|5etn]], [[5eto|5eto]], [[5etp|5etp]], [[5etr|5etr]], [[5ets|5ets]], [[5ett|5ett]], [[5etv|5etv]]</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=5etq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5etq OCA], [http://pdbe.org/5etq PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5etq RCSB], [http://www.ebi.ac.uk/pdbsum/5etq PDBsum]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+-Hydroxymethyl-7,8-dihydropterin pyrophosphokinase (HPPK) is a member of the folate biosynthesis pathway found in prokaryotes and lower eukaryotes that catalyzes the pyrophosphoryl transfer from the ATP cofactor to a 6-hydroxymethyl-7,8-dihydropterin substrate. We report the chemical synthesis of a series of S-functionalized 8-mercaptoguanine (8MG) analogues as substrate site inhibitors of HPPK and quantify binding against the E. coli and S. aureus enzymes (EcHPPK and SaHPPK). The results demonstrate that analogues incorporating acetophenone-based substituents have comparable affinities for both enzymes. Preferential binding of benzyl-substituted 8MG derivatives to SaHPPK was reconciled when a cryptic pocket unique to SaHPPK was revealed by X-ray crystallography. Differential chemical shift perturbation analysis confirmed this to be a common mode of binding for this series to SaHPPK. One compound (41) displayed binding affinities of 120 nM and 1.76 muM for SaHPPK and EcHPPK, respectively, and represents a lead for the development of more potent and selective inhibitors of SaHPPK.
-Authors: Dennis, M.L., Peat, T.S., Swarbrick, J.D.
+Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.,Dennis ML, Pitcher NP, Lee MD, DeBono AJ, Wang ZC, Harjani JR, Rahmani R, Cleary B, Peat TS, Baell JB, Swarbrick JD J Med Chem. 2016 Apr 26. PMID:27094768<ref>PMID:27094768</ref>
-Description:
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
-[[Category: Dennis, M.L]]
+<div class="pdbe-citations 5etq" style="background-color:#fffaf0;"></div>
-[[Category: Peat, T.S]]
+== References ==
-[[Category: Swarbrick, J.D]]
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Dennis, M L]]
+[[Category: Peat, T S]]
+[[Category: Swarbrick, J D]]
+[[Category: Ampcpp]]
+[[Category: Complex]]
+[[Category: Inhibitor]]
+[[Category: Pyrophosphokinase]]
+[[Category: Transferase-transferase inhibitor complex]]