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==Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide== | ==Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide== | ||
<StructureSection load='4b6c' size='340' side='right' caption='[[4b6c]], [[Resolution|resolution]] 2.20Å' scene=''> | <StructureSection load='4b6c' size='340' side='right'caption='[[4b6c]], [[Resolution|resolution]] 2.20Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[4b6c]] is a 2 chain structure with sequence from [ | <table><tr><td colspan='2'>[[4b6c]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4B6C OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4B6C FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=B5U:6-(3,4-DIMETHYLPHENYL)-3-[[4-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]PHENYL]AMINO]PYRAZINE-2-CARBOXAMIDE'>B5U</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=B5U:6-(3,4-DIMETHYLPHENYL)-3-[[4-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]PHENYL]AMINO]PYRAZINE-2-CARBOXAMIDE'>B5U</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr> | ||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">gyrB ([ | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">gyrB ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1772 "Bacillus smegmatis" Trevisan 1889])</td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4b6c FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4b6c OCA], [https://pdbe.org/4b6c PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4b6c RCSB], [https://www.ebi.ac.uk/pdbsum/4b6c PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4b6c ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | == Function == | ||
[[ | [[https://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings. | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
| Line 21: | Line 21: | ||
==See Also== | ==See Also== | ||
*[[Gyrase|Gyrase]] | *[[Gyrase 3D Structures|Gyrase 3D Structures]] | ||
== References == | == References == | ||
<references/> | <references/> | ||
| Line 27: | Line 27: | ||
</StructureSection> | </StructureSection> | ||
[[Category: Bacillus smegmatis trevisan 1889]] | [[Category: Bacillus smegmatis trevisan 1889]] | ||
[[Category: Large Structures]] | |||
[[Category: Basu, R]] | [[Category: Basu, R]] | ||
[[Category: Ghorpade, S]] | [[Category: Ghorpade, S]] | ||
Revision as of 10:01, 31 August 2022
Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamideStructure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide
Structural highlights
Function[GYRB_MYCSM] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings. Publication Abstract from PubMedAminopyrazinamides originated from a high throughput screen targeting the Mycobacterium smegmatis (Msm) GyrB ATPase. This series displays chemical tractability, robust structure-activity relationship, and potent antitubercular activity. The crystal structure of Msm GyrB in complex with one of the aminopyrazinamides revealed promising attributes of specificity against other broad spectrum pathogens and selectivity against eukaryotic kinases due to novel interactions at hydrophobic pocket, unlike other known GyrB inhibitors. The aminopyrazinamides display excellent mycobacterial kill under in vitro, intracellular, and hypoxic conditions. Aminopyrazinamides: Novel and Specific GyrB Inhibitors that Kill Replicating and Nonreplicating Mycobacterium tuberculosis.,Shirude PS, Madhavapeddi P, Tucker JA, Murugan K, Patil V, Basavarajappa H, Raichurkar AV, Humnabadkar V, Hussein S, Sharma S, Ramya VK, Narayan CB, Balganesh TS, Sambandamurthy VK ACS Chem Biol. 2012 Dec 31. PMID:23268609[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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