2jd2

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[[Image:2jd2.gif|left|200px]]
[[Image:2jd2.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2jd2 |SIZE=350|CAPTION= <scene name='initialview01'>2jd2</scene>, resolution 2.15&Aring;
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The line below this paragraph, containing "STRUCTURE_2jd2", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:So4+Binding+Site+For+Chain+A'>AC1</scene>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/1-deoxy-D-xylulose-5-phosphate_reductoisomerase 1-deoxy-D-xylulose-5-phosphate reductoisomerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.267 1.1.1.267] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_2jd2| PDB=2jd2 | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2jd2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2jd2 OCA], [http://www.ebi.ac.uk/pdbsum/2jd2 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2jd2 RCSB]</span>
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}}
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'''X-RAY STRUCTURE OF 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, DXR, RV2870C, FROM MYCOBACTERIUM TUBERCULOSIS, IN COMPLEX WITH MANGANESE'''
'''X-RAY STRUCTURE OF 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, DXR, RV2870C, FROM MYCOBACTERIUM TUBERCULOSIS, IN COMPLEX WITH MANGANESE'''
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[[Category: Unge, T.]]
[[Category: Unge, T.]]
[[Category: 1-deoxy-d-xylulose 5-phosphate reductoisomerase]]
[[Category: 1-deoxy-d-xylulose 5-phosphate reductoisomerase]]
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[[Category: doxp/mep pathway]]
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[[Category: Doxp/mep pathway]]
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[[Category: isoprene biosynthesis]]
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[[Category: Isoprene biosynthesis]]
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[[Category: metal-binding]]
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[[Category: Metal-binding]]
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[[Category: nadp]]
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[[Category: Nadp]]
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[[Category: oxidoreductase]]
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[[Category: Oxidoreductase]]
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[[Category: rv2870c]]
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[[Category: Rv2870c]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 08:43:16 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:56:25 2008''
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Revision as of 05:43, 4 May 2008

Image:2jd2.gif

Template:STRUCTURE 2jd2

X-RAY STRUCTURE OF 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, DXR, RV2870C, FROM MYCOBACTERIUM TUBERCULOSIS, IN COMPLEX WITH MANGANESE


Overview

Isopentenyl diphosphate is the precursor of various isoprenoids that are essential to all living organisms. It is produced by the mevalonate pathway in humans but by an alternate route in plants, protozoa, and many bacteria. 1-deoxy-D-xylulose-5-phosphate reductoisomerase catalyzes the second step of this non-mevalonate pathway, which involves an NADPH-dependent rearrangement and reduction of 1-deoxy-D-xylulose 5-phosphate to form 2-C-methyl-D-erythritol 4-phosphate. The use of different pathways, combined with the reported essentiality of the enzyme makes the reductoisomerase a highly promising target for drug design. Here we present several high resolution structures of the Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase, representing both wild type and mutant enzyme in various complexes with Mn(2+), NADPH, and the known inhibitor fosmidomycin. The asymmetric unit corresponds to the biological homodimer. Although crystal contacts stabilize an open active site in the B molecule, the A molecule displays a closed conformation, with some differences depending on the ligands bound. An inhibition study with fosmidomycin resulted in an estimated IC(50) value of 80 nm. The double mutant enzyme (D151N/E222Q) has lost its ability to bind the metal and, thereby, also its activity. Our structural information complemented with molecular dynamics simulations and free energy calculations provides the framework for the design of new inhibitors and gives new insights into the reaction mechanism. The conformation of fosmidomycin bound to the metal ion is different from that reported in a previously published structure and indicates that a rearrangement of the intermediate is not required during catalysis.

About this Structure

2JD2 is a Single protein structure of sequence from Mycobacterium tuberculosis. Full crystallographic information is available from OCA.

Reference

Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis., Henriksson LM, Unge T, Carlsson J, Aqvist J, Mowbray SL, Jones TA, J Biol Chem. 2007 Jul 6;282(27):19905-16. Epub 2007 May 9. PMID:17491006 Page seeded by OCA on Sun May 4 08:43:16 2008

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