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Computational titration analysis of a multiprotic HIV-1 protease-ligand complex.

Authors
Type
Published Article
Journal
Journal of the American Chemical Society
Publication Date
Volume
126
Issue
38
Pages
11764–11765
Identifiers
PMID: 15382890
Source
Medline
License
Unknown

Abstract

A new computational method for analyzing the protonation states of protein-ligand complexes with multiple ionizable groups is applied to the structurally characterized complex between the peptide Glu-Asp-Leu and HIV-1 protease. This complex has eight ionizable groups at the active site: four from the ligand and four Asp residues on the protein. Correlation, with an error of ca. 0.6 kcal mol-1, is made between the calculated titration curve and the experimental titration curve. The analysis suggests that between four and five of the eight ionizable groups are protonated at the pH of crystallization.

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