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Search: id:"swepub:oai:lup.lub.lu.se:633c9427-8a4d-4cb3-afa3-1828a9a20d5a" > Experimental and Co...

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  • Lidskog, AnnaLund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (author)

Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions

  • Article/chapterEnglish2021

Publisher, publication year, extent ...

  • 2021-06-25
  • Wiley,2021
  • 15 s.

Numbers

  • LIBRIS-ID:oai:lup.lub.lu.se:633c9427-8a4d-4cb3-afa3-1828a9a20d5a
  • https://lup.lub.lu.se/record/633c9427-8a4d-4cb3-afa3-1828a9a20d5aURI
  • https://doi.org/10.1002/chem.202100890DOI

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  • Language:English
  • Summary in:English

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  • Subject category:art swepub-publicationtype
  • Subject category:ref swepub-contenttype

Notes

  • A bis(18-crown-6) Tröger's base receptor and 4-substituted hepta-1,7-diyl bisammonium salt ligands have been used as a model system to study the interactions between non-polar side chains of peptides and an aromatic cavity of a protein. NMR titrations and NOESY/ROESY NMR spectroscopy were used to analyze the discrimination of the ligands by the receptor based on the substituent of the ligand, both quantitatively (free binding energies) and qualitatively (conformations). The analysis showed that an all-anti conformation of the heptane chain was preferred for most of the ligands, both free and when bound to the receptor, and that for all of the receptor-ligand complexes, the substituent was located inside or partly inside of the aromatic cavity of the receptor. We estimated the free binding energy of a methyl- and a phenyl group to an aromatic cavity, via CH-π, and combined aromatic CH-π and π-π interactions to be −1.7 and −3.3 kJ mol−1, respectively. The experimental results were used to assess the accuracy of different computational methods, including molecular mechanics (MM) and density functional theory (DFT) methods, showing that MM was superior.

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  • Dawaigher, SamiLund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)orga-sdw (author)
  • Solano Arribas, CarlosLund University (author)
  • Ryberg, AnnaLund University (author)
  • Jensen, JacobLund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)orgk1-jj (author)
  • Bergquist, Karl ErikLund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)kc-kb8 (author)
  • Sundin, AndersLund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)ok2-aps (author)
  • Norrby, Per OlaAstraZeneca, UK (author)
  • Wärnmark, KennethLund University,Lunds universitet,Centrum för analys och syntes,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Centre for Analysis and Synthesis,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)orgk1-kw (author)
  • Centrum för analys och syntesKemiska institutionen (creator_code:org_t)

Related titles

  • In:Chemistry - A European Journal: Wiley27:42, s. 10883-108970947-65391521-3765

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