7e48
From Proteopedia
(Difference between revisions)
| Line 1: | Line 1: | ||
==Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor== | ==Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor== | ||
| - | <StructureSection load='7e48' size='340' side='right'caption='[[7e48]]' scene=''> | + | <StructureSection load='7e48' size='340' side='right'caption='[[7e48]], [[Resolution|resolution]] 2.50Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7E48 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7E48 FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[7e48]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7E48 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7E48 FirstGlance]. <br> |
| - | </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=7e48 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7e48 OCA], [https://pdbe.org/7e48 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7e48 RCSB], [https://www.ebi.ac.uk/pdbsum/7e48 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7e48 ProSAT]</span></td></tr> | + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3NP:3-NITROPROPANOIC+ACID'>3NP</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr> |
| + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[6r9w|6r9w]]</div></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </span></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=7e48 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7e48 OCA], [https://pdbe.org/7e48 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7e48 RCSB], [https://www.ebi.ac.uk/pdbsum/7e48 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7e48 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | 3-Nitropropanoic acid (3NP), a bioactive fungal natural product, was previously demonstrated to inhibit growth of Mycobacterium tuberculosis. Here we demonstrate that 3NP inhibits the 2-trans-enoyl-acyl carrier protein reductase (InhA) from Mycobacterium tuberculosis with an IC50 value of 71 muM, and present the crystal structure of the ternary InhA-NAD(+) -3NP complex. The complex contains the InhA substrate-binding loop in an ordered, open conformation with Tyr158, a catalytically important residue whose orientation defines different InhA substrate/inhibitor complex conformations, in the "out" position. 3NP occupies a hydrophobic binding site adjacent to the NAD(+) cofactor and close to that utilized by the diphenyl ether triclosan, but binds predominantly via electrostatic and water-mediated hydrogen-bonding interactions with the protein backbone and NAD(+) cofactor. The identified mode of 3NP binding provides opportunities to improve inhibitory activity toward InhA. | ||
| + | |||
| + | Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid.,Songsiriritthigul C, Hanwarinroj C, Pakamwong B, Srimanote P, Suttipanta N, Sureram S, Suttisintong K, Kamsri P, Punkvang A, Spencer J, Kittakoop P, Pungpo P Proteins. 2021 Oct 22. doi: 10.1002/prot.26268. PMID:34677871<ref>PMID:34677871</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7e48" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: Hanwarinroj C]] | + | [[Category: Hanwarinroj, C]] |
| - | [[Category: Kamsri P]] | + | [[Category: Kamsri, P]] |
| - | [[Category: Kittakoop P]] | + | [[Category: Kittakoop, P]] |
| - | [[Category: Pungpo P]] | + | [[Category: Pungpo, P]] |
| - | [[Category: Songsiriritthigul C]] | + | [[Category: Songsiriritthigul, C]] |
| - | [[Category: Suttipanta N]] | + | [[Category: Suttipanta, N]] |
| + | [[Category: Enoyl-acp reductase]] | ||
| + | [[Category: Fas-ii enoyl-acp reductase]] | ||
| + | [[Category: Nadh- dependent 2-trans-enoyl-acp reductase]] | ||
| + | [[Category: Oxidoreductase]] | ||
Revision as of 08:35, 23 February 2022
Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor
| |||||||||||
