A quantum mechanical study of the transfer of biological sulfate

Lee Bartolotti, Yoshimitsu Kakuta, Lars Pedersen, Masahiko Negishi, Lee Pedersen

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The biological process of enzymatic sulfuryl group transfer has been studied by ab initio (density-functional and Hartree-Fock) and semiempirical quantum mechanical methods. The active site of estrogen sulfotransferase in ternary complex with a sulfate donor (PAPS) and sulfate acceptor (estradiol) is modeled. The mechanism proposed in a recent X-ray crystal structure paper (Kakuta et al., Nat. Struct. Biol. 4 (1997) 904) serves as the basis for the calculations. We find that the mechanism proposed in the crystallographic paper is reasonable. The sulfonation takes place in several key steps: neutralization of the charge on PAPS, lengthening of the bridging S-O bond with no cost in energy, activation of the attacking oxygen and proton transfer from estradiol to histidine and then to the sulfuryl group.

Original languageEnglish
Pages (from-to)105-111
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume461-462
DOIs
Publication statusPublished - Apr 2 1999
Externally publishedYes

Fingerprint

Biological Phenomena
Histidine
Sulfates
Protons
Estradiol
sulfates
Catalytic Domain
X-Rays
Oxygen
estrogens
Costs and Cost Analysis
Sulfonation
Proton transfer
histidine
Activation energy
Crystal structure
activation energy
costs
X rays
crystal structure

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

A quantum mechanical study of the transfer of biological sulfate. / Bartolotti, Lee; Kakuta, Yoshimitsu; Pedersen, Lars; Negishi, Masahiko; Pedersen, Lee.

In: Journal of Molecular Structure: THEOCHEM, Vol. 461-462, 02.04.1999, p. 105-111.

Research output: Contribution to journalArticle

Bartolotti, Lee ; Kakuta, Yoshimitsu ; Pedersen, Lars ; Negishi, Masahiko ; Pedersen, Lee. / A quantum mechanical study of the transfer of biological sulfate. In: Journal of Molecular Structure: THEOCHEM. 1999 ; Vol. 461-462. pp. 105-111.
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