2h7n

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{{STRUCTURE_2h7n| PDB=2h7n | SCENE= }}
{{STRUCTURE_2h7n| PDB=2h7n | SCENE= }}
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'''Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide'''
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===Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide===
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==Overview==
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In view of the worldwide spread of multidrug resistance of Mycobacterium tuberculosis, there is an urgent need to discover antituberculosis agent with novel structures. InhA, the enoyl acyl carrier protein reductase (ENR) from M. tuberculosis, is one of the key enzymes involved in the mycobacterial fatty acid elongation cycle and has been validated as an effective antimicrobial target. We report here the discovery, through high-throughput screening, of a series of pyrrolidine carboxamides as a novel class of potent InhA inhibitors. Crystal structures of InhA complexed with three inhibitors have been used to elucidate the inhibitor binding mode. The potency of the lead compound was improved over 160-fold by subsequent optimization through iterative microtiter library synthesis followed by in situ activity screening without purification. Resolution of racemic mixtures of several inhibitors indicate that only one enantiomer is active as an inhibitor of InhA.
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(as it appears on PubMed at http://www.pubmed.gov), where 17034137 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17034137}}
==About this Structure==
==About this Structure==
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[[Category: Oxidoreductase]]
[[Category: Oxidoreductase]]
[[Category: Pyrrolidine carboxamide]]
[[Category: Pyrrolidine carboxamide]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 05:57:59 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 23:29:32 2008''

Revision as of 20:29, 27 July 2008

Image:2h7n.png

Template:STRUCTURE 2h7n

Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Template:ABSTRACT PUBMED 17034137

About this Structure

2H7N is a Single protein structure of sequence from Mycobacterium tuberculosis. Full crystallographic information is available from OCA.

Reference

Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis., He X, Alian A, Stroud R, Ortiz de Montellano PR, J Med Chem. 2006 Oct 19;49(21):6308-23. PMID:17034137

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