Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F18%3A00495309" target="_blank" >RIV/61388963:_____/18:00495309 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/18:10384657
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201800409" target="_blank" >http://dx.doi.org/10.1002/cphc.201800409</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201800409" target="_blank" >10.1002/cphc.201800409</a>
Alternative languages
Result language
angličtina
Original language name
Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations
Original language description
A chalcogen bond is a nonclassical noncovalent interaction which can stabilise small-molecule crystals as well as protein structures. Here, we systematically explore the stabilising potential of chalcogen bonding in protein-ligand complexes in the Protein Data Bank (PDB). We have found that a large fraction (23%) of complexes with a S/Se-containing ligand feature close S/Se⋅⋅⋅O/N/S contacts. Eleven non-redundant representative potential S/Se⋅⋅⋅O chalcogen-bond motifs were selected and truncated to model systems and seven more model systems were prepared by S-to-Se substitution. These systems were then subjected to analysis by quantum chemical (QM) methods-electrostatic potential, geometry optimisation or interaction energy calculations, including solvent effects. The QM calculations indicate that chalcogen bonding does indeed play a dominant role in stabilising some of the interaction motifs studied. We thus advocate further exploration of chalcogen bonding with the aim of potential future use in structure-based drug design.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/EF16_019%2F0000729" target="_blank" >EF16_019/0000729: Chemical biology for drugging undruggable targets</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
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Volume of the periodical
19
Issue of the periodical within the volume
19
Country of publishing house
DE - GERMANY
Number of pages
9
Pages from-to
2540-2548
UT code for WoS article
000446430700016
EID of the result in the Scopus database
2-s2.0-85050624971