2gq2

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{{STRUCTURE_2gq2| PDB=2gq2 | SCENE= }}
{{STRUCTURE_2gq2| PDB=2gq2 | SCENE= }}
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'''Mycobacterium tuberculosis ThyX-NADP complex'''
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===Mycobacterium tuberculosis ThyX-NADP complex===
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==Overview==
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The novel flavin-dependent thymidylate synthase, ThyX, is absent in humans but several pathogenic bacteria depend exclusively on ThyX activity to synthesize thymidylate. Reduction of the enzyme-bound FAD by NADPH is suggested to be the critical first step in ThyX catalysis. We soaked Mycobacterium tuberculosis ThyX-FAD-BrdUMP ternary complex crystals in a solution containing NADP+ to gain structural insights into the reductive step of the catalytic cycle. Surprisingly, the NADP+ displaced both FAD and BrdUMP from the active site. In the resultant ThyX-NADP+ binary complex, the AMP moiety is bound in a deep pocket similar to that of the same moiety of FAD in the ternary complex, while the nicotinamide part of NADP+ is engaged in a limited number of contacts with ThyX. The additional 2'-phosphate group attached to the AMP ribose of NADP+ could be accommodated with minor rearrangement of water molecules. The newly introduced 2'-phosphate groups are engaged in water-mediated interactions across the non-crystallographic 2-fold axis of the ThyX tetramer, suggesting possibilities for design of high-affinity bivalent inhibitors of this intriguing enzyme.
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{{ABSTRACT_PUBMED_16730023}}
==About this Structure==
==About this Structure==
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==Reference==
==Reference==
NADP+ expels both the co-factor and a substrate analog from the Mycobacterium tuberculosis ThyX active site: opportunities for anti-bacterial drug design., Sampathkumar P, Turley S, Sibley CH, Hol WG, J Mol Biol. 2006 Jun 30;360(1):1-6. Epub 2006 May 12. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16730023 16730023]
NADP+ expels both the co-factor and a substrate analog from the Mycobacterium tuberculosis ThyX active site: opportunities for anti-bacterial drug design., Sampathkumar P, Turley S, Sibley CH, Hol WG, J Mol Biol. 2006 Jun 30;360(1):1-6. Epub 2006 May 12. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16730023 16730023]
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Structure of the Mycobacterium tuberculosis flavin dependent thymidylate synthase (MtbThyX) at 2.0A resolution., Sampathkumar P, Turley S, Ulmer JE, Rhie HG, Sibley CH, Hol WG, J Mol Biol. 2005 Oct 7;352(5):1091-104. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16139296 16139296]
[[Category: Mycobacterium tuberculosis]]
[[Category: Mycobacterium tuberculosis]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: Thyx]]
[[Category: Thyx]]
[[Category: Tscp]]
[[Category: Tscp]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 05:23:29 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 03:25:26 2008''

Revision as of 00:25, 28 July 2008

Image:2gq2.png

Template:STRUCTURE 2gq2

Mycobacterium tuberculosis ThyX-NADP complex

Template:ABSTRACT PUBMED 16730023

About this Structure

2GQ2 is a Single protein structure of sequence from Mycobacterium tuberculosis. Full crystallographic information is available from OCA.

Reference

NADP+ expels both the co-factor and a substrate analog from the Mycobacterium tuberculosis ThyX active site: opportunities for anti-bacterial drug design., Sampathkumar P, Turley S, Sibley CH, Hol WG, J Mol Biol. 2006 Jun 30;360(1):1-6. Epub 2006 May 12. PMID:16730023

Structure of the Mycobacterium tuberculosis flavin dependent thymidylate synthase (MtbThyX) at 2.0A resolution., Sampathkumar P, Turley S, Ulmer JE, Rhie HG, Sibley CH, Hol WG, J Mol Biol. 2005 Oct 7;352(5):1091-104. PMID:16139296

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