From model complexes to metalloprotein inhibition: A synergistic approach to structure-based drug discovery

David T. Puerta; Julie R. Schames; Richard H. Henchman; J. Andrew McCammon; Seth M. Cohen

doi:10.1002/anie.200351433

From model complexes to metalloprotein inhibition: A synergistic approach to structure-based drug discovery

David T. Puerta, Julie R. Schames, Richard H. Henchman, J. Andrew McCammon, Seth M. Cohen

Research output: Contribution to journal › Article › peer-review

Abstract

A happy marriage: The combination of synthetic model chemistry with computational conformational analysis has revealed the binding of an inhibitor to a medically important metalloenzyme. [(TpPh,Me)Zn(mbt)] (Tp Ph,Me = hydrotris (3,5-phenylmethylpyrazolyl)borate, mbt = 2-methoxybenzenethiol) was used to template the conformation of a known inhibitor in the active site of the metalloenzyme, as shown by the green ligand inside the active site of the protein (the Zn11 ion is shown in purple).

Original language	English
Pages (from-to)	3772-3774
Number of pages	2
Journal	Angewandte Chemie - International Edition
Volume	42
Issue number	32
DOIs	https://doi.org/10.1002/anie.200351433
Publication status	Published - 18 Aug 2003

Keywords

Bioinorganic chemistry
Computer chemistry
Drug design
Metalloproteins
Zinc

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10.1002/anie.200351433

CCDC 199598: Experimental Crystal Structure Determination
Puerta, D. T. (Contributor), Schames, J. R. (Contributor), Henchman, R. (Contributor), McCammon, J. A. (Contributor) & Cohen, S. M. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2004
DOI: 10.5517/cc6ppn6, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc6ppn6&sid=DataCite
Dataset

Cite this

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title = "From model complexes to metalloprotein inhibition: A synergistic approach to structure-based drug discovery",

abstract = "A happy marriage: The combination of synthetic model chemistry with computational conformational analysis has revealed the binding of an inhibitor to a medically important metalloenzyme. [(TpPh,Me)Zn(mbt)] (Tp Ph,Me = hydrotris (3,5-phenylmethylpyrazolyl)borate, mbt = 2-methoxybenzenethiol) was used to template the conformation of a known inhibitor in the active site of the metalloenzyme, as shown by the green ligand inside the active site of the protein (the Zn11 ion is shown in purple).",

keywords = "Bioinorganic chemistry, Computer chemistry, Drug design, Metalloproteins, Zinc",

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year = "2003",

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doi = "10.1002/anie.200351433",

language = "English",

volume = "42",

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journal = "Angewandte Chemie. International Edition",

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T1 - From model complexes to metalloprotein inhibition: A synergistic approach to structure-based drug discovery

AU - Puerta, David T.

AU - Schames, Julie R.

AU - Henchman, Richard H.

AU - McCammon, J. Andrew

AU - Cohen, Seth M.

PY - 2003/8/18

Y1 - 2003/8/18

N2 - A happy marriage: The combination of synthetic model chemistry with computational conformational analysis has revealed the binding of an inhibitor to a medically important metalloenzyme. [(TpPh,Me)Zn(mbt)] (Tp Ph,Me = hydrotris (3,5-phenylmethylpyrazolyl)borate, mbt = 2-methoxybenzenethiol) was used to template the conformation of a known inhibitor in the active site of the metalloenzyme, as shown by the green ligand inside the active site of the protein (the Zn11 ion is shown in purple).

AB - A happy marriage: The combination of synthetic model chemistry with computational conformational analysis has revealed the binding of an inhibitor to a medically important metalloenzyme. [(TpPh,Me)Zn(mbt)] (Tp Ph,Me = hydrotris (3,5-phenylmethylpyrazolyl)borate, mbt = 2-methoxybenzenethiol) was used to template the conformation of a known inhibitor in the active site of the metalloenzyme, as shown by the green ligand inside the active site of the protein (the Zn11 ion is shown in purple).

KW - Bioinorganic chemistry

KW - Computer chemistry

KW - Drug design

KW - Metalloproteins

KW - Zinc

U2 - 10.1002/anie.200351433

DO - 10.1002/anie.200351433

M3 - Article

VL - 42

SP - 3772

EP - 3774

JO - Angewandte Chemie. International Edition

JF - Angewandte Chemie. International Edition

SN - 1433-7851

IS - 32

ER -

From model complexes to metalloprotein inhibition: A synergistic approach to structure-based drug discovery

Abstract

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CCDC 199598: Experimental Crystal Structure Determination

Cite this