Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures

Živković, Jelena M.; Stanković, Ivana M.; Ninković, Dragan B.; Zarić, Snežana D.

doi:10.1021/acs.cgd.0c01514

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2021

Authors

Živković, Jelena M.

Stanković, Ivana M.

Ninković, Dragan B.
Zarić, Snežana D.

Article (Published version)

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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 / geomerties

Source:
Crystal Growth & Design, 2021, 21, 4, 1898-1904

Publisher:

USA : American Chemical Society

Projects:

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

DOI: 10.1021/acs.cgd.0c01514

ISSN: 1528-7483; 1528-7505

TY  - 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 . .