Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination
Само за регистроване кориснике
2023
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case... of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.
Кључне речи:
Amino acids / Cambridge structural database / Hydrogen bonds / Quantum chemical calculations / Second coordination sphereИзвор:
Journal of Inorganic Biochemistry, 2023, 242, 112151-Издавач:
- Elsevier
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-200288)
- Qatar Foundation for Education, Science and Community Development
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Zrilić, Sonja S. AU - Živković, Jelena M. AU - Zarić, Snežana D. PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5894 AB - The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions. PB - Elsevier T2 - Journal of Inorganic Biochemistry T1 - Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination VL - 242 SP - 112151 DO - 10.1016/j.jinorgbio.2023.112151 ER -
@article{ author = "Zrilić, Sonja S. and Živković, Jelena M. and Zarić, Snežana D.", year = "2023", abstract = "The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.", publisher = "Elsevier", journal = "Journal of Inorganic Biochemistry", title = "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination", volume = "242", pages = "112151", doi = "10.1016/j.jinorgbio.2023.112151" }
Zrilić, S. S., Živković, J. M.,& Zarić, S. D.. (2023). Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry Elsevier., 242, 112151. https://doi.org/10.1016/j.jinorgbio.2023.112151
Zrilić SS, Živković JM, Zarić SD. Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry. 2023;242:112151. doi:10.1016/j.jinorgbio.2023.112151 .
Zrilić, Sonja S., Živković, Jelena M., Zarić, Snežana D., "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination" in Journal of Inorganic Biochemistry, 242 (2023):112151, https://doi.org/10.1016/j.jinorgbio.2023.112151 . .