Chiral recognition mechanism of cellobiohydrolase Cel7A for ligands based on the β‐blocker propranolol: The effect of explicit water molecules on binding and selectivities Article Swipe
Alexandra Fagerström
,
Tommy Liljefors
,
Mats Sandgren
,
Roland Isaksson
,
Jerry Ståhlberg
,
Ulf Berg
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1002/ntls.20220050
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1002/ntls.20220050
Proteins are useful chiral selectors. In order to understand the recognition mechanism and chiral discrimination, the binding of the ( R )‐ and ( S )‐enantiomers of a series of designed amino alcohol inhibitors based on propranolol to cellobiohydrolase Cel7A ( Trichoderma reesei ) has been studied more closely. X‐ray crystal structures were determined of the protein complex with the ( R )‐ and ( S )‐enantiomers of the strongest binding propranolol analogue. The combination of the structural data, thermodynamic data from capillary electrophoresis and microcalorimetry experiments and computational modelling give a clearer insight into the origin of the enantioselectivity and its opposite thermodynamic signature. The new crystal structures were used in computational molecular flexible dockings of the propranolol analogues using the program Glide. The results indicated that several water molecules in the active site were essential for the docking of the ( R )‐enantiomers but not for the ( S )‐enantiomers. The results are discussed in relation to the enantiomeric discrimination of the enzyme. Both dissociation constants ( K d values) and thermodynamical data are included to show the effects of the structural modifications in the ligand on enthalpy and entropy in relation to the enantioselectivity.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/ntls.20220050
- https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ntls.20220050
- OA Status
- gold
- Cited By
- 4
- References
- 29
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4378084180
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4378084180Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/ntls.20220050Digital Object Identifier
- Title
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Chiral recognition mechanism of cellobiohydrolase Cel7A for ligands based on the β‐blocker propranolol: The effect of explicit water molecules on binding and selectivitiesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-05-23Full publication date if available
- Authors
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Alexandra Fagerström, Tommy Liljefors, Mats Sandgren, Roland Isaksson, Jerry Ståhlberg, Ulf BergList of authors in order
- Landing page
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https://doi.org/10.1002/ntls.20220050Publisher landing page
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ntls.20220050Direct link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/ntls.20220050Direct OA link when available
- Concepts
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Enantiomer, Chemistry, Docking (animal), Trichoderma reesei, Stereochemistry, Molecule, Dissociation constant, Computational chemistry, Enzyme, Organic chemistry, Biochemistry, Receptor, Cellulase, Nursing, MedicineTop concepts (fields/topics) attached by OpenAlex
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4Total citation count in OpenAlex
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2025: 3, 2024: 1Per-year citation counts (last 5 years)
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29Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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