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2anq

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{{STRUCTURE_2anq| PDB=2anq | SCENE= }}
{{STRUCTURE_2anq| PDB=2anq | SCENE= }}
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'''Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a.'''
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===Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a.===
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==Overview==
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Dihydrofolate reductase (DHFR) is a vital metabolic enzyme and thus a clinically prominent target in the design of antimetabolites. In this work, we identify 1,4-bis-{[N-(1-imino-1-guanidino-methyl)]sulfanylmethyl}-3,6-dimethyl-benz ene (compound 1) as the correct structure of the previously reported DHFR inhibitor 1,4-bis-{(iminothioureidomethyl)aminomethyl}-3,6-dimethyl-benzene (compound 2). The fact that compound 1 has an uncharacteristic structure for DHFR inhibitors, and an affinity (KI of 11.5 nM) comparable to potent inhibitors such as methotrexate and trimethoprim, made this inhibitor of interest for further analysis. We have conducted a characterization of the primary interactions of compound 1 and DHFR using a combination of X-ray structure and SAR analysis. The crystal structure of E. coli DHFR in complex with compound 1 and NADPH reveals that one portion of this inhibitor exploits a unique binding surface, the M20 loop. The importance of this interface was further confirmed by SAR analysis and additional structural characterization.
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(as it appears on PubMed at http://www.pubmed.gov), where 17125251 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17125251}}
==About this Structure==
==About this Structure==
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[[Category: Dhfr]]
[[Category: Dhfr]]
[[Category: Protein inhibitor complex]]
[[Category: Protein inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 19:15:44 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 22:29:58 2008''

Revision as of 19:30, 27 July 2008

Image:2anq.png

Template:STRUCTURE 2anq

Crystal Structure of E.coli DHFR in complex with NADPH and the inhibitor compound 10a.

Template:ABSTRACT PUBMED 17125251

About this Structure

2ANQ is a Single protein structure of sequence from Escherichia coli. Full crystallographic information is available from OCA.

Reference

A 2.13 A structure of E. coli dihydrofolate reductase bound to a novel competitive inhibitor reveals a new binding surface involving the M20 loop region., Summerfield RL, Daigle DM, Mayer S, Mallik D, Hughes DW, Jackson SG, Sulek M, Organ MG, Brown ED, Junop MS, J Med Chem. 2006 Nov 30;49(24):6977-86. PMID:17125251

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