3qrw

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==Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH==
==Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH==
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<StructureSection load='3qrw' size='340' side='right' caption='[[3qrw]], [[Resolution|resolution]] 2.79&Aring;' scene=''>
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<StructureSection load='3qrw' size='340' side='right'caption='[[3qrw]], [[Resolution|resolution]] 2.79&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3qrw]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Streptomyces_coelicolor Streptomyces coelicolor]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QRW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QRW FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3qrw]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Streptomyces_coelicolor Streptomyces coelicolor]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QRW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QRW FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene><br>
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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]] 2.792&#8491;</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">actIII, SCBAC28G1.12c, SCO5086 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1902 Streptomyces coelicolor])</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3qrw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qrw OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qrw RCSB], [http://www.ebi.ac.uk/pdbsum/3qrw PDBsum]</span></td></tr>
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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=3qrw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qrw OCA], [https://pdbe.org/3qrw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qrw RCSB], [https://www.ebi.ac.uk/pdbsum/3qrw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qrw ProSAT]</span></td></tr>
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<table>
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</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/ACT3_STRCO ACT3_STRCO]
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Type II polyketides include antibiotics such as tetracycline and chemotherapeutics such as daunorubicin. Type II polyketides are biosynthesized by the type II polyketide synthase (PKS) that consists of 5-10 stand-alone domains. In many type II PKSs, the type II ketoreductase (KR) specifically reduces the C9-carbonyl group. How the type II KR achieves such a high regiospecificity and the nature of stereospecificity are not well understood. Sequence alignment of KRs led to a hypothesis that a well-conserved 94-XGG-96 motif may be involved in controlling the stereochemistry. The stereospecificity of single-, double-, and triple-mutant combinations of P94L, G95D, and G96D were analyzed in vitro and in vivo for the actinorhodin KR (actKR). The P94L mutation is sufficient to change the stereospecificity of actKR. Binary and ternary crystal structures of both wild-type and P94L actKR were determined. Together with assay results, docking simulations, and cocrystal structures, a model for stereochemical control is presented herein that elucidates how type II polyketides are introduced into the substrate pocket such that the C9-carbonyl can be reduced with high regio- and stereospecificities. The molecular features of actKR important for regio- and stereospecificities can potentially be applied in biosynthesizing new polyketides via protein engineering that rationally controls polyketide keto reduction.
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Structural and Biochemical Analyses of Regio- and Stereospecificities Observed in a Type II Polyketide Ketoreductase.,Javidpour P, Korman TP, Shakya G, Tsai SC Biochemistry. 2011 May 31;50(21):4638-49. Epub 2011 May 4. PMID:21506596<ref>PMID:21506596</ref>
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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</div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Large Structures]]
[[Category: Streptomyces coelicolor]]
[[Category: Streptomyces coelicolor]]
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[[Category: Javidpour, P.]]
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[[Category: Javidpour P]]
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[[Category: Korman, T P.]]
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[[Category: Korman TP]]
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[[Category: Tsai, S C.]]
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[[Category: Tsai S-C]]
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[[Category: Actinorhodin]]
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[[Category: Ketoreductase]]
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[[Category: Oxidoreductase]]
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[[Category: Polyketide]]
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[[Category: Rossmann fold]]
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[[Category: Short-chain dehydrogenase/reductase]]
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[[Category: Type ii polyketide ketoreductase]]
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Current revision

Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH

PDB ID 3qrw

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