Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design

Buyuktemiz, Muhammed; Dede, Yavuz

doi:10.55730/1300-0527.3598

Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design

Muhammed BÜYÜKTEMİZ, (Gazi Üniversitesi, Fen Fakültesi, Kimya Bölümü, Ankara, Türkiye)

Yavuz DEDE (Gazi Üniversitesi, Fen Fakültesi, Kimya Bölümü, Ankara, Türkiye)

Turkish Journal of Chemistry

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Yıl: 2023 Cilt: 47 Sayı: 5 Sayfa Aralığı: 1116 - 1124 Metin Dili: İngilizce DOI: 10.55730/1300-0527.3598 İndeks Tarihi: 21-11-2023

Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design

Öz:

Oxidative ring cleavage reactions have attracted great interest and various studies on the catechol ring-cleaving enzyme homoprotocatechuate dioxygenase (HPCD) have been reported in the literature. The available data on how the proton transfer takes place led us to design a potential HPCD model structure. A secondary sphere effect of utmost importance, the assistance of His200, which is critical for the catechol proton to migrate to dioxygen, was cautiously included on the first coordination shell. This was done mainly by modifying the axial ligands in the first coordination shell of HPCD such that the dual basic/acidic role in the proton transfer pathway of His200 was reproduced. Model systems with mono-, bi-, and tridentate ligands are reported. Energetically feasible reaction channels on synthetically promising ligand structures are identified. Key structural and electronic principles for obtaining viable proton transfer paths are outlined.

Anahtar Kelime: Enzyme active site homoprotocatechuate dioxygenase dioxygenase proton transfer secondary sphere

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	Buyuktemiz M, Dede Y (2023). Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. , 1116 - 1124. 10.55730/1300-0527.3598
Chicago	Buyuktemiz Muhammed,Dede Yavuz Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. (2023): 1116 - 1124. 10.55730/1300-0527.3598
MLA	Buyuktemiz Muhammed,Dede Yavuz Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. , 2023, ss.1116 - 1124. 10.55730/1300-0527.3598
AMA	Buyuktemiz M,Dede Y Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. . 2023; 1116 - 1124. 10.55730/1300-0527.3598
Vancouver	Buyuktemiz M,Dede Y Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. . 2023; 1116 - 1124. 10.55730/1300-0527.3598
IEEE	Buyuktemiz M,Dede Y "Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design." , ss.1116 - 1124, 2023. 10.55730/1300-0527.3598
ISNAD	Buyuktemiz, Muhammed - Dede, Yavuz. "Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design". (2023), 1116-1124. https://doi.org/10.55730/1300-0527.3598

APA	Buyuktemiz M, Dede Y (2023). Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. Turkish Journal of Chemistry, 47(5), 1116 - 1124. 10.55730/1300-0527.3598
Chicago	Buyuktemiz Muhammed,Dede Yavuz Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. Turkish Journal of Chemistry 47, no.5 (2023): 1116 - 1124. 10.55730/1300-0527.3598
MLA	Buyuktemiz Muhammed,Dede Yavuz Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. Turkish Journal of Chemistry, vol.47, no.5, 2023, ss.1116 - 1124. 10.55730/1300-0527.3598
AMA	Buyuktemiz M,Dede Y Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. Turkish Journal of Chemistry. 2023; 47(5): 1116 - 1124. 10.55730/1300-0527.3598
Vancouver	Buyuktemiz M,Dede Y Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design. Turkish Journal of Chemistry. 2023; 47(5): 1116 - 1124. 10.55730/1300-0527.3598
IEEE	Buyuktemiz M,Dede Y "Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design." Turkish Journal of Chemistry, 47, ss.1116 - 1124, 2023. 10.55730/1300-0527.3598
ISNAD	Buyuktemiz, Muhammed - Dede, Yavuz. "Homoprotocatechuate dioxygenase active site: Imitating the secondary sphere base via computational design". Turkish Journal of Chemistry 47/5 (2023), 1116-1124. https://doi.org/10.55730/1300-0527.3598