7e48: Difference between revisions
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New page: '''Unreleased structure''' The entry 7e48 is ON HOLD Authors: Description: Category: Unreleased Structures |
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==Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor== | |||
<StructureSection load='7e48' size='340' side='right'caption='[[7e48]], [[Resolution|resolution]] 2.50Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[7e48]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis_H37Rv Mycobacterium tuberculosis H37Rv]. 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='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5Å</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='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> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/INHA_MYCTU INHA_MYCTU] | |||
<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> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 7e48" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures|Enoyl-Acyl-Carrier Protein Reductase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Mycobacterium tuberculosis H37Rv]] | |||
[[Category: Hanwarinroj C]] | |||
[[Category: Kamsri P]] | |||
[[Category: Kittakoop P]] | |||
[[Category: Pungpo P]] | |||
[[Category: Songsiriritthigul C]] | |||
[[Category: Suttipanta N]] | |||
Latest revision as of 16:46, 29 November 2023
Crystal structure of InhA in complex with 3-nitropropanoic acid inhibitor
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