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dc.contributor.authorHuang, Gou-Taoen_US
dc.contributor.authorYu, Jen-Shiang K.en_US
dc.date.accessioned2017-04-21T06:55:17Z-
dc.date.available2017-04-21T06:55:17Z-
dc.date.issued2016-05-26en_US
dc.identifier.issn1520-6106en_US
dc.identifier.urihttp://dx.doi.org/10.1021/acs.jpcb.6b03387en_US
dc.identifier.urihttp://hdl.handle.net/11536/133761-
dc.description.abstractS-sulfhydration is generally anticipated to proceed through the transfer of the SH group (Nu-SH center dot center dot center dot S--R -> Nu(-)center dot center dot center dot HS-S-R). The other route involves the sulfur atom (5) transfer between two sulfhydryl anions (Nu-S-center dot center dot center dot S--R -> Nu(-)center dot center dot center dot S--S-R) and is considered electrostatically unfavorable. Mercaptopyruvate sulfurtransferase (MST, PDB code: 4JGT) catalyzes sulfur transfer from mercaptopyruvate to sulfur acceptors, and the first step of the reaction is the formation of cysteine (Cys248) persulfide via S-sulfhydration. Mechanistic studies on S-sulfhydration in MST using QM/MM methods show that the sulfur atom transfer initialized by the deprotonation of the Ser250/His74/Asp63 triad is kinetically preferred to the SH-promoted sulfur transfer. The calculated barrier of approximately 16 kcal mol(-1) for the S-0 transfer agrees well with experimental results. The electrostatic repulsion during the S-0 transfer can be sophisticatedly reduced by the aid of the Cys248-Gly249-Ser250-Gly251-Val252-Thr253 (CGSGVT) loop. Electrostatic potentials and frontier orbitals are also analyzed for the persulfide anion surrounded by the loop. The sulfur atom transfer which is seldom regarded possible is therefore facilitated with the assistance of the triad and the loop in the enzyme.en_US
dc.language.isoen_USen_US
dc.titleEnzyme Catalysis that Paves the Way for S-Sulfhydration via Sulfur Atom Transferen_US
dc.identifier.doi10.1021/acs.jpcb.6b03387en_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Ben_US
dc.citation.volume120en_US
dc.citation.issue20en_US
dc.citation.spage4608en_US
dc.citation.epage4615en_US
dc.contributor.department生物科技學系zh_TW
dc.contributor.department生物資訊及系統生物研究所zh_TW
dc.contributor.departmentDepartment of Biological Science and Technologyen_US
dc.contributor.departmentInstitude of Bioinformatics and Systems Biologyen_US
dc.identifier.wosnumberWOS:000376841300009en_US
Appears in Collections:Articles