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Evidence for a New Theory of Allostery Andrew Michaelson Northeastern University
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Evidence for a New Theory of Allostery Andrew Michaelson Northeastern University Professor Mary Jo Ondrechen. Why Do We Want to Do This?. New Drugs Design of new sites Design of new effectors - PowerPoint PPT Presentation
Transcript of Evidence for a New Theory of Allostery Andrew Michaelson Northeastern University
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Evidence for a New Theory of Allostery
Andrew MichaelsonNortheastern UniversityProfessor Mary Jo OndrechenEvidence for a New Theory of Allostery
Andrew MichaelsonNortheastern UniversityProfessor Mary Jo Ondrechen
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Why Do We Want to Do This?
New DrugsDesign of new sitesDesign of new effectors(Understanding allosteric effects may be lead us to design allosteric sites and effectors for non-allosteric enzymes)
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Current Theory of Allostery
Concerted Model
Sequential Model
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A Classic Example
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Uracil PhosphribosyltransferaseWhat does it do?
Why is this important?
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MethodsTHEMATICS
PropKa
Motif
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Uracil Phosphoribosyltransferase(Inactive Form)
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Uracil Phosphoribosyltransferase(Active Form)
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But Are They Different?(0.679 Angstroms)
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Uracil Phosphoribosyltransferase(Inactive Form)
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Uracil Phosphoribosyltransferase(Active Form)
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And How Are They Different?(1.743 Angstroms)
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Results
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Results
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Results
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Analysis
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Results
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Analysis
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Conclusions
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AcknowledgmentsI would like to thank Professor OndrechenI would like to thank the Ondrechen Group.I would like to thank all the other people working on the Allostery project as well.
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References1. YASARA Biosciences (2007) YASARA: Yet another scientific artificial reality application. Available: http://www.yasara.org/. Accessed 13 April 2010.
2. Bioinformatics-Biostatistics & Computational Biology Greece. YASARA the absolute structure viewer. Triantafillos Paparountas. Available: http://bio-informatics.gr/content/view/45/26/ . Accessed 12 March 2010.
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References3. Mary Jo Ondrechen, James G. Clifton, Dagmar Ringe, (2001) THEMATICS: A simple computational predictor of enzyme function from structure, PNAS.
4. 1XTU. F.C.Bernstein, T.F.Koetzle, G.J.Williams, E.E.Meyer Jr., M.D.Brice, J.R.Rodgers, O.Kennard, T.Shimanouchi, M.Tasumi, "The Protein Data Bank: A Computer-based Archival File For Macromolecular Structures," J. of. Mol. Biol., 112 (1977): 535.
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References5. 1XTT. F.C.Bernstein, T.F.Koetzle, G.J.Williams, E.E.Meyer Jr., M.D.Brice, J.R.Rodgers, O.Kennard, T.Shimanouchi, M.Tasumi, "The Protein Data Bank:
6. Hui Li, Andrew D. Robertson, and Jan H. Jensen "Very Fast Empirical Prediction and Interpretation of Protein pKa Values" Proteins, 2005, 61, 704-721.
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References7. Delphine C. Bas, David M. Rogers, and Jan H. Jensen "Very Fast Prediction and Rationalization of pKa Values for Protein-Ligand Complexes" Proteins, 2008, 73, 765-783.
8. Freeman and Company L Stryer, WH "Biochemistry Fifth Edition" - New York, 1995
