Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH

Collart, Frank R.; Huberman, Eliezer; Joachimiak, Andrzej; Zhang, Rongguang; Westbrook, Edwin M.

Title: Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH

Abstract

The present invention relates to a data storage medium encoded with the structural coordinates of crystallized molecules and molecular complexes which comprise the active site binding pockets of bacterial IMPDH. Such data storage material is capable of displaying such molecules and molecular complexes, or their structural homologues, as a graphical three-dimensional representation on a computer screen. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen and design compounds, including inhibitory compounds, that bind to IMPDH or homologues thereof. This invention also relates to molecules and molecular complexes that comprise the active site binding pockets of IMPDH or close structural homologues of the active site binding pockets. This invention also relates to compounds and pharmaceutical compositions which are inhibitors of bacterial IMPDH.

Inventors:: Collart, Frank R.; Huberman, Eliezer; Joachimiak, Andrzej; Zhang, Rongguang; Westbrook, Edwin M.

Issue Date:: 2004-11-30

Research Org.:: Univ. of Chicago, IL (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1531490

Patent Number(s):: 6826488

Application Number:: 09/533,466

Assignee:: The University of Chicago (Chicago, IL)

Patent Classifications (CPCs):: C - CHEMISTRY C12 - BIOCHEMISTRY C12Y - ENZYMES

C - CHEMISTRY C12 - BIOCHEMISTRY C12N - MICROORGANISMS OR ENZYMES

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C - CHEMISTRY C12 - BIOCHEMISTRY C12Y - ENZYMES
C12Y101/01205 - IMP dehydrogenase

C - CHEMISTRY C12 - BIOCHEMISTRY C12N - MICROORGANISMS OR ENZYMES
C12N9/0006 - {acting on CH-OH groups as donors

C - CHEMISTRY C07 - ORGANIC CHEMISTRY C07K - PEPTIDES
C07K2299/00 - Coordinates from 3D structures of peptides, e.g. proteins or enzymes

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DOE Contract Number:: W-31-109-ENG-38

Resource Type:: Patent

Resource Relation:: Patent File Date: 2000-03-23

Country of Publication:: United States

Language:: English

Subject:: 59 BASIC BIOLOGICAL SCIENCES

Citation Formats


                    Collart, Frank R., Huberman, Eliezer, Joachimiak, Andrzej, Zhang, Rongguang, and Westbrook, Edwin M. Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH.  United States: N. p., 2004. 
        Web.

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                    Collart, Frank R., Huberman, Eliezer, Joachimiak, Andrzej, Zhang, Rongguang, & Westbrook, Edwin M. Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH.  United States.

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                    Collart, Frank R., Huberman, Eliezer, Joachimiak, Andrzej, Zhang, Rongguang, and Westbrook, Edwin M. Tue .  
        "Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH".  United States.  https://www.osti.gov/servlets/purl/1531490.

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@article{osti_1531490,

  title        = {Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH},

  author       = {Collart, Frank R. and Huberman, Eliezer and Joachimiak, Andrzej and Zhang, Rongguang and Westbrook, Edwin M.},

  abstractNote = {The present invention relates to a data storage medium encoded with the structural coordinates of crystallized molecules and molecular complexes which comprise the active site binding pockets of bacterial IMPDH. Such data storage material is capable of displaying such molecules and molecular complexes, or their structural homologues, as a graphical three-dimensional representation on a computer screen. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen and design compounds, including inhibitory compounds, that bind to IMPDH or homologues thereof. This invention also relates to molecules and molecular complexes that comprise the active site binding pockets of IMPDH or close structural homologues of the active site binding pockets. This invention also relates to compounds and pharmaceutical compositions which are inhibitors of bacterial IMPDH.},

  doi          = {},

  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {2004},

  month        = {11}

}

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Works referencing / citing this record:

Crystals of inosine monophosphate dehydrogenase/oxidized inosine monophosphate thiomidate intermediate/mycophenolic acid (IIMPDH/XMP*/MPA)
patent, May 2009

Wilson, Keith P.; Sintchak, Michael D.; Fleming, Mark Andrew
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Similar Records

Title: Crystals, molecular complexes, and methods of developing lead compounds for inhibitors of bacterial IMPDH

Abstract

Citation Formats

Human IMP Dehydrogenase Catalyzes the Dehalogenation of 2-Fluoro- and 2-Chloroinosine 5'-Monophosphate in the Absence of NAD journal, February 1994

Incorporation of Prior Phase Information Strengthens Maximum-Likelihood Structure Refinement journal, November 1998

Cognitive features of continuous antigenic determinants journal, February 1988

Probing the Active Site of Human IMP Dehydrogenase Using Halogenated Purine Riboside 5'-Monophosphates and Covalent Modification Reagents journal, February 1994

Cloning, sequence analysis and expression of the group A streptococcal guaB gene encoding inosine monophosphate dehydrogenase journal, January 1995

Recombinant human inosine monophosphate dehydrogenase type I and type II proteins journal, May 1995

A Controlled Trial of Aerosolized Ribavirin in Infants Receiving Mechanical Ventilation for Severe Respiratory Syncytial Virus Infection journal, July 1991

Structural Features can be Unconserved in Proteins with Similar Folds journal, December 1994

Structure and Mechanism of Inosine Monophosphate Dehydrogenase in Complex with the Immunosuppressant Mycophenolic Acid journal, June 1996

The structure of a domain common to archaebacteria and the homocystinuria disease protein journal, January 1997

Cloning, characterization and sequence comparison of the gene coding for IMP dehydrogenase from Pyrococcus furiosus journal, January 1996

Identification of the IMP binding site in the IMP dehydrogenase from Tritrichomonas foetus journal, October 1995

Cloning and characterization of the gene encoding IMP dehydrogenase from Arabidopsis thaliana journal, January 1996

Expression of IMP dehydrogenase in differentiating HL-60 cells journal, February 1990

Inhibition of IMPDH by Mycophenolic Acid: Dissection of Forward and Reverse Pathways Using Capillary Electrophoresis journal, January 1996

Probing the Mechanism of Inosine Monophosphate Dehydrogenase with Kinetic Isotope Effects and NMR Determination of the Hydride Transfer Stereospecificity journal, December 1997

[20] Processing of X-ray diffraction data collected in oscillation mode book, January 1997

Characteristics and Crystal Structure of Bacterial Inosine-5‘-monophosphate Dehydrogenase † , ‡ journal, April 1999

Torsion angle dynamics: Reduced variable conformational sampling enhances crystallographic structure refinement journal, August 1994

Clinical pharmacokinetic study of tiazofurin administered as a 1-hour infusion journal, May 1992

The Roles of Conserved Carboxylate Residues in IMP Dehydrogenase and Identification of a Transition State Analog † journal, October 1997

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination journal, September 1998

Molecules comprising an IMPDH-like binding pocket and encoded data storage medium capable of graphically displaying them patent, October 2000

Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features journal, December 1983

Determination of macromolecular structures from anomalous diffraction of synchrotron radiation journal, October 1991

Conformational Changes and Stabilization of Inosine 5′-Monophosphate Dehydrogenase Associated with Ligand Binding and Inhibition by Mycophenolic Acid journal, August 1996

Inactivation of Inosine 5‘-Monophosphate Dehydrogenase by the Antiviral Agent 5-Ethynyl-1-β- d -Ribofuranosylimidazole-4-Carboxamide 5‘-Monophosphate † journal, January 1996

Crystal Structure of Tritrichomonas foetus Inosine-5‘-monophosphate Dehydrogenase and the Enzyme−Product Complex † journal, September 1997

Expression, Purification, and Characterization of Inosine 5′-Monophosphate Dehydrogenase from Borrelia burgdorferi journal, August 1997

Trapping of an IMP Dehydrogenase−Substrate Covalent Intermediate by Mycophenolic Acid journal, January 1996

Crystals of inosine monophosphate dehydrogenase/oxidized inosine monophosphate thiomidate intermediate/mycophenolic acid (IIMPDH/XMP*/MPA) patent, May 2009

Human IMP Dehydrogenase Catalyzes the Dehalogenation of 2-Fluoro- and 2-Chloroinosine 5'-Monophosphate in the Absence of NAD
journal, February 1994

Incorporation of Prior Phase Information Strengthens Maximum-Likelihood Structure Refinement
journal, November 1998

Cognitive features of continuous antigenic determinants
journal, February 1988

Probing the Active Site of Human IMP Dehydrogenase Using Halogenated Purine Riboside 5'-Monophosphates and Covalent Modification Reagents
journal, February 1994

Cloning, sequence analysis and expression of the group A streptococcal guaB gene encoding inosine monophosphate dehydrogenase
journal, January 1995

Recombinant human inosine monophosphate dehydrogenase type I and type II proteins
journal, May 1995

A Controlled Trial of Aerosolized Ribavirin in Infants Receiving Mechanical Ventilation for Severe Respiratory Syncytial Virus Infection
journal, July 1991

Structural Features can be Unconserved in Proteins with Similar Folds
journal, December 1994

Structure and Mechanism of Inosine Monophosphate Dehydrogenase in Complex with the Immunosuppressant Mycophenolic Acid
journal, June 1996

The structure of a domain common to archaebacteria and the homocystinuria disease protein
journal, January 1997

Cloning, characterization and sequence comparison of the gene coding for IMP dehydrogenase from Pyrococcus furiosus
journal, January 1996

Identification of the IMP binding site in the IMP dehydrogenase from Tritrichomonas foetus
journal, October 1995

Cloning and characterization of the gene encoding IMP dehydrogenase from Arabidopsis thaliana
journal, January 1996

Expression of IMP dehydrogenase in differentiating HL-60 cells
journal, February 1990

Inhibition of IMPDH by Mycophenolic Acid: Dissection of Forward and Reverse Pathways Using Capillary Electrophoresis
journal, January 1996

Probing the Mechanism of Inosine Monophosphate Dehydrogenase with Kinetic Isotope Effects and NMR Determination of the Hydride Transfer Stereospecificity
journal, December 1997

[20] Processing of X-ray diffraction data collected in oscillation mode
book, January 1997

Characteristics and Crystal Structure of Bacterial Inosine-5‘-monophosphate Dehydrogenase ^† ^, ^‡
journal, April 1999

Torsion angle dynamics: Reduced variable conformational sampling enhances crystallographic structure refinement
journal, August 1994

Clinical pharmacokinetic study of tiazofurin administered as a 1-hour infusion
journal, May 1992

The Roles of Conserved Carboxylate Residues in IMP Dehydrogenase and Identification of a Transition State Analog ^†
journal, October 1997

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination
journal, September 1998

Molecules comprising an IMPDH-like binding pocket and encoded data storage medium capable of graphically displaying them
patent, October 2000

Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features
journal, December 1983

Determination of macromolecular structures from anomalous diffraction of synchrotron radiation
journal, October 1991

Conformational Changes and Stabilization of Inosine 5′-Monophosphate Dehydrogenase Associated with Ligand Binding and Inhibition by Mycophenolic Acid
journal, August 1996

Inactivation of Inosine 5‘-Monophosphate Dehydrogenase by the Antiviral Agent 5-Ethynyl-1-β- d -Ribofuranosylimidazole-4-Carboxamide 5‘-Monophosphate ^†
journal, January 1996

Crystal Structure of Tritrichomonas foetus Inosine-5‘-monophosphate Dehydrogenase and the Enzyme−Product Complex ^†
journal, September 1997

Expression, Purification, and Characterization of Inosine 5′-Monophosphate Dehydrogenase from Borrelia burgdorferi
journal, August 1997

Trapping of an IMP Dehydrogenase−Substrate Covalent Intermediate by Mycophenolic Acid
journal, January 1996

Crystals of inosine monophosphate dehydrogenase/oxidized inosine monophosphate thiomidate intermediate/mycophenolic acid (IIMPDH/XMP*/MPA)
patent, May 2009