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| | <StructureSection load='5j8g' size='340' side='right'caption='[[5j8g]], [[Resolution|resolution]] 1.90Å' scene=''> | | <StructureSection load='5j8g' size='340' side='right'caption='[[5j8g]], [[Resolution|resolution]] 1.90Å' scene=''> |
| | == Structural highlights == | | == Structural highlights == |
| - | <table><tr><td colspan='2'>[[5j8g]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/"aerobacter_cloacae"_(jordan_1890)_bergey_et_al._1923 "aerobacter cloacae" (jordan 1890) bergey et al. 1923]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5J8G OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5J8G FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[5j8g]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterobacter_cloacae Enterobacter cloacae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5J8G OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5J8G FirstGlance]. <br> |
| - | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4NB:4-NITROBENZOIC+ACID'>4NB</scene>, <scene name='pdbligand=FMN:FLAVIN+MONONUCLEOTIDE'>FMN</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]] 1.9Å</td></tr> |
| - | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1kqb|1kqb]], [[1kqc|1kqc]], [[1kqd|1kqd]], [[5j8d|5j8d]]</td></tr> | + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4NB:4-NITROBENZOIC+ACID'>4NB</scene>, <scene name='pdbligand=FMN:FLAVIN+MONONUCLEOTIDE'>FMN</scene></td></tr> |
| - | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">nfsB, nfnB, nfsI ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=550 "Aerobacter cloacae" (Jordan 1890) Bergey et al. 1923])</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=5j8g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5j8g OCA], [https://pdbe.org/5j8g PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5j8g RCSB], [https://www.ebi.ac.uk/pdbsum/5j8g PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5j8g ProSAT]</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=5j8g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5j8g OCA], [http://pdbe.org/5j8g PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5j8g RCSB], [http://www.ebi.ac.uk/pdbsum/5j8g PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5j8g ProSAT]</span></td></tr> | + | |
| | </table> | | </table> |
| | == Function == | | == Function == |
| - | [[http://www.uniprot.org/uniprot/NFSB_ENTCL NFSB_ENTCL]] Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred. | + | [https://www.uniprot.org/uniprot/NFSB_ENTCL NFSB_ENTCL] Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred. |
| - | <div style="background-color:#fffaf0;">
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| - | == Publication Abstract from PubMed ==
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| - | Nitroreductase (NR) from Enterobacter cloacae reduces diverse nitroaromatics including herbicides, explosives, and prodrugs, and holds promise for bioremediation, prodrug activation, and enzyme-assisted synthesis. We solved crystal structures of NR complexes with bound substrate or analog for each of its two half-reactions. We complemented these with kinetic isotope effect (KIE) measurements elucidating H-transfer steps essential to each half-reaction. KIEs indicate hydride transfer from NADH to the flavin consistent with our structure of NR with the NADH analog nicotinic acid adenine dinucleotide (NAAD). The KIE on reduction of p-nitrobenzoic acid (p-NBA) also indicates hydride transfer, and requires revision of prior computational mechanisms. Our mechanistic information provided a structural restraint for the orientation of bound substrate, placing the nitro group closer to the flavin N5 in the pocket that binds the amide of NADH. KIEs show that solvent provides a proton, enabling accommodation of different nitro group placements, consistent with the broad repertoire of NR.
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| - | Mechanism-Informed Refinement Reveals Altered Substrate-Binding Mode for Catalytically Competent Nitroreductase.,Pitsawong W, Haynes CA, Koder RL Jr, Rodgers DW, Miller AF Structure. 2017 Jul 5;25(7):978-987.e4. doi: 10.1016/j.str.2017.05.002. Epub 2017, Jun 1. PMID:28578873<ref>PMID:28578873</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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| - | <div class="pdbe-citations 5j8g" style="background-color:#fffaf0;"></div>
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| | | | |
| | ==See Also== | | ==See Also== |
| - | *[[Nitroreductase|Nitroreductase]] | + | *[[Nitroreductase 3D structures|Nitroreductase 3D structures]] |
| - | == References ==
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| - | <references/>
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| | __TOC__ | | __TOC__ |
| | </StructureSection> | | </StructureSection> |
| | + | [[Category: Enterobacter cloacae]] |
| | [[Category: Large Structures]] | | [[Category: Large Structures]] |
| - | [[Category: Haynes, C A]] | + | [[Category: Haynes CA]] |
| - | [[Category: Koder, R L]] | + | [[Category: Koder RL]] |
| - | [[Category: Miller, A F]] | + | [[Category: Miller A-F]] |
| - | [[Category: Rodgers, D W]] | + | [[Category: Rodgers DW]] |
| - | [[Category: Complex]]
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| - | [[Category: Nitroreductase]]
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| - | [[Category: Oxidoreductase]]
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| - | [[Category: Pnba]]
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| - | [[Category: Substrate]]
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