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Comparative binding energy (combine) analysis of barnase-barstar inter facial mutants


Wang, Ting; Tomić, Sanja; Gabdoulline, Razif; Wade, Rebecca
Comparative binding energy (combine) analysis of barnase-barstar inter facial mutants // MATH/CHEM/COMP/2003: Program and Book of Abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.).
Zagreb: Ruđer Bošković Institute, Zagreb, Croatia, 2003. (poster, nije recenziran, sažetak, znanstveni)


Naslov
Comparative binding energy (combine) analysis of barnase-barstar inter facial mutants

Autori
Wang, Ting ; Tomić, Sanja ; Gabdoulline, Razif ; Wade, Rebecca

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
MATH/CHEM/COMP/2003: Program and Book of Abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko - Zagreb : Ruđer Bošković Institute, Zagreb, Croatia, 2003

Skup
MATH/CHEM/COMP/2003

Mjesto i datum
Dubrovnik, Hrvatska, 22-28.06. 2003

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
Binding; Proteins; QSAR

Sažetak
The extracellular ribonuclease barnase and its intracellular inhibitor barstar bind with high affinity. Even though the effects of mutations on binding have been extensively studied experimentally and theoretically, the relative importance of different contributions such as electrostatic interactions and interfacial water molecules to the binding affinity is still a topic of discussion. To address this problem, we have applied Poisson-Boltzmann electrostatic calculations and COMparative BINding Energy (COMBINE) analysis to derive quantitative structure-activity relationships (QSARs) for 65 barnase-barstar complexes with different interfacial mutations. The predictive QSAR models highlighted over 20 interfacial residue pairs as responsible for most of the differences in binding thermodynamics between the mutant complexes, mainly by their electrostatic interactions. The electrostatic desolvation energies of barnase and barstar also significantly contributed to the models.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
0098036

Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Sanja Tomić (autor)

Citiraj ovu publikaciju

Wang, Ting; Tomić, Sanja; Gabdoulline, Razif; Wade, Rebecca
Comparative binding energy (combine) analysis of barnase-barstar inter facial mutants // MATH/CHEM/COMP/2003: Program and Book of Abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.).
Zagreb: Ruđer Bošković Institute, Zagreb, Croatia, 2003. (poster, nije recenziran, sažetak, znanstveni)
Wang, T., Tomić, S., Gabdoulline, R. & Wade, R. (2003) Comparative binding energy (combine) analysis of barnase-barstar inter facial mutants. U: Graovac, A., Pokrić, B. & Smrečki, V. (ur.)MATH/CHEM/COMP/2003: Program and Book of Abstracts.
@article{article, year = {2003}, pages = {92}, keywords = {Binding, Proteins, QSAR}, title = {Comparative binding energy (combine) analysis of barnase-barstar inter facial mutants}, keyword = {Binding, Proteins, QSAR}, publisher = {Ru\djer Bo\v{s}kovi\'{c} Institute, Zagreb, Croatia}, publisherplace = {Dubrovnik, Hrvatska} }