Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures
Abstract
Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural
Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the
Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of
crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the
interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from
the PDB, they show preference for T-shaped geometries with small offsets.
Keywords:
molecules / protein / crystal structure / benzene / Toluene / geomertiesSource:
Crystal Growth & Design, 2021, 21, 4, 1898-1904Publisher:
- USA : American Chemical Society
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200288 (Innovation Center of the Faculty of Chemistry) (RS-200288)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
Note:
- Supplementary information: https://cer.ihtm.bg.ac.rs/handle/123456789/4563
Related info:
- Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/4563
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Institution/Community
IHTMTY - JOUR AU - Živković, Jelena M. AU - Stanković, Ivana M. AU - Ninković, Dragan B. AU - Zarić, Snežana D. PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4562 AB - Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from the PDB, they show preference for T-shaped geometries with small offsets. PB - USA : American Chemical Society T2 - Crystal Growth & Design T1 - Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures VL - 21 IS - 4 SP - 1898 EP - 1904 DO - 10.1021/acs.cgd.0c01514 ER -
@article{ author = "Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan B. and Zarić, Snežana D.", year = "2021", abstract = "Geometries of aromatic/aromatic interactions in crystal structures of small molecules from the Cambridge Structural Database (CSD) (benzene/benzene, toluene/toluene, and p-phenol/p-phenol interactions) and in protein structures from the Protein Data Bank (PDB) (Phe/Phe and Tyr/Tyr interactions) were studied and compared. The data show a larger influence of crystal packing/surrounding, more than the influence of substituents, on geometries of aromatic/aromatic interactions. While the interactions in crystal structures from the CSD show preference for parallel stacking interactions at the large offsets, in proteins from the PDB, they show preference for T-shaped geometries with small offsets.", publisher = "USA : American Chemical Society", journal = "Crystal Growth & Design", title = "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures", volume = "21", number = "4", pages = "1898-1904", doi = "10.1021/acs.cgd.0c01514" }
Živković, J. M., Stanković, I. M., Ninković, D. B.,& Zarić, S. D.. (2021). Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design USA : American Chemical Society., 21(4), 1898-1904. https://doi.org/10.1021/acs.cgd.0c01514
Živković JM, Stanković IM, Ninković DB, Zarić SD. Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures. in Crystal Growth & Design. 2021;21(4):1898-1904. doi:10.1021/acs.cgd.0c01514 .
Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan B., Zarić, Snežana D., "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures" in Crystal Growth & Design, 21, no. 4 (2021):1898-1904, https://doi.org/10.1021/acs.cgd.0c01514 . .