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1pm7
From Proteopedia
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| - | [[Image:1pm7.gif|left|200px]] | + | [[Image:1pm7.gif|left|200px]] |
| - | + | ||
| - | '''RmlC (dTDP-6-DEOXY-D-XYLO-4-HEXULOSE 3,5-EPIMERASE)STRUCTURE FROM MYCOBACTERIUM TUBERCULOSIS AND INHIBITOR DESIGN. THE APO STRUCTURE.''' | + | {{Structure |
| + | |PDB= 1pm7 |SIZE=350|CAPTION= <scene name='initialview01'>1pm7</scene>, resolution 2.20Å | ||
| + | |SITE= | ||
| + | |LIGAND= <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene> and <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene> | ||
| + | |ACTIVITY= [http://en.wikipedia.org/wiki/dTDP-4-dehydrorhamnose_3,5-epimerase dTDP-4-dehydrorhamnose 3,5-epimerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.1.3.13 5.1.3.13] | ||
| + | |GENE= rmlc (rfbc) ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 Mycobacterium tuberculosis]) | ||
| + | }} | ||
| + | |||
| + | '''RmlC (dTDP-6-DEOXY-D-XYLO-4-HEXULOSE 3,5-EPIMERASE)STRUCTURE FROM MYCOBACTERIUM TUBERCULOSIS AND INHIBITOR DESIGN. THE APO STRUCTURE.''' | ||
| + | |||
==Overview== | ==Overview== | ||
| Line 7: | Line 16: | ||
==About this Structure== | ==About this Structure== | ||
| - | 1PM7 is a [ | + | 1PM7 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1PM7 OCA]. |
==Reference== | ==Reference== | ||
| - | Novel inhibitors of an emerging target in Mycobacterium tuberculosis; substituted thiazolidinones as inhibitors of dTDP-rhamnose synthesis., Babaoglu K, Page MA, Jones VC, McNeil MR, Dong C, Naismith JH, Lee RE, Bioorg Med Chem Lett. 2003 Oct 6;13(19):3227-30. PMID:[http:// | + | Novel inhibitors of an emerging target in Mycobacterium tuberculosis; substituted thiazolidinones as inhibitors of dTDP-rhamnose synthesis., Babaoglu K, Page MA, Jones VC, McNeil MR, Dong C, Naismith JH, Lee RE, Bioorg Med Chem Lett. 2003 Oct 6;13(19):3227-30. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/12951098 12951098] |
[[Category: Mycobacterium tuberculosis]] | [[Category: Mycobacterium tuberculosis]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
| Line 24: | Line 33: | ||
[[Category: psi]] | [[Category: psi]] | ||
[[Category: rmlc]] | [[Category: rmlc]] | ||
| - | [[Category: structural | + | [[Category: structural genomic]] |
[[Category: tb structural genomics consortium]] | [[Category: tb structural genomics consortium]] | ||
[[Category: tbsgc]] | [[Category: tbsgc]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 13:26:06 2008'' |
Revision as of 11:26, 20 March 2008
| |||||||
| , resolution 2.20Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | and | ||||||
| Gene: | rmlc (rfbc) (Mycobacterium tuberculosis) | ||||||
| Activity: | dTDP-4-dehydrorhamnose 3,5-epimerase, with EC number 5.1.3.13 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
RmlC (dTDP-6-DEOXY-D-XYLO-4-HEXULOSE 3,5-EPIMERASE)STRUCTURE FROM MYCOBACTERIUM TUBERCULOSIS AND INHIBITOR DESIGN. THE APO STRUCTURE.
Overview
The emergence of multi-drug resistant tuberculosis, coupled with the increasing overlap of the AIDS and tuberculosis pandemics has brought tuberculosis to the forefront as a major worldwide health concern. In an attempt to find new inhibitors of the enzymes in the essential rhamnose biosynthetic pathway, a virtual library of 2,3,5 trisubstituted-4-thiazolidinones was created. These compounds were then docked into the active site cavity of 6'hydroxyl; dTDP-6-deoxy-D-xylo-4-hexulose 3,5-epimerase (RmlC) from Mycobacterium tuberculosis. The resulting docked conformations were consensus scored and the top 5% were slated for synthesis. Thus far, 94 compounds have been successfully synthesized and initially tested. Of those, 30 (32%) have > or =50% inhibitory activity (at 20 microM) in the coupled rhamnose synthetic assay with seven of the 30 also having modest activity against whole-cell M. tuberculosis.
About this Structure
1PM7 is a Single protein structure of sequence from Mycobacterium tuberculosis. Full crystallographic information is available from OCA.
Reference
Novel inhibitors of an emerging target in Mycobacterium tuberculosis; substituted thiazolidinones as inhibitors of dTDP-rhamnose synthesis., Babaoglu K, Page MA, Jones VC, McNeil MR, Dong C, Naismith JH, Lee RE, Bioorg Med Chem Lett. 2003 Oct 6;13(19):3227-30. PMID:12951098
Page seeded by OCA on Thu Mar 20 13:26:06 2008
Categories: Mycobacterium tuberculosis | Single protein | DTDP-4-dehydrorhamnose 3,5-epimerase | Dong, C. | Naismith, J H. | TBSGC, TB Structural Genomics Consortium. | ACT | GOL | Beta barrel | Main beta sheet structure | Protein structure initiative | Psi | Rmlc | Structural genomic | Tb structural genomics consortium | Tbsgc
