中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Determination of the Structure Form, of the Fourth Ligand of Zinc in Acutolysin A Using Combined Quantum Mechanical and Molecular Mechanical Simulation

文献类型:期刊论文

作者Wu, Emilia L.1; Wong, Kin-Yiu2,3; Zhang, Xin1; Han, Keli1; Gao, Jiali2,3
刊名journal of physical chemistry b
出版日期2009-02-26
卷号113期号:8页码:2477-2485
英文摘要acutolysin a, which is isolated from the snake venom of agkistrodon acutus, is a member of the svmps subfamily of the metzincin family, and it is a snake venom zinc metalloproteinase possessing only one catalytic domain. the catalytic zinc ion, in the active site, is coordinated in a tetrahedral manner with three imidazole nitrogen atoms of histidine and one oxygen atom. it is uncertain whether this oxygen atom is a water molecule or a hydroxide ion just from the three-dimensional x-ray crystal structure. the identity of the fourth ligand of zinc is theoretically determined for the first time by performing both combined quantum mechanical and molecular mechanical (qm/mm) simulation and high-level quantum mechanical calculations. all of the results obtained indicate that the fourth ligand in the active site of the reported x-ray crystal structure is a water molecule rather than a hydroxide anion. on the basis of these theoretical results, we note that the experimental observed ph dependence of the proteolytic and hemorrhagic activity of acutolysin a can be attributed to the deprotonation of the zinc-bound water to yield a better nucleophile, the hydroxide ion. structural analyses revealed structural details useful for the understanding of acutolysin catalytic mechanism.
WOS标题词science & technology ; physical sciences
类目[WOS]chemistry, physical
研究领域[WOS]chemistry
关键词[WOS]snake-venom metalloproteinases ; dynamics simulations ; agkistrodon-acutus ; enzyme-kinetics ; active-site ; haloalkane dehalogenase ; substitution-reaction ; chemical calculation ; synthetic analogs ; combined qm/mm
收录类别SCI
语种英语
WOS记录号WOS:000263529500033
公开日期2015-11-17
源URL[http://159.226.238.44/handle/321008/141335]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Univ Minnesota, Dept Chem, Digital Technol Ctr, Minneapolis, MN 55455 USA
3.Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA
推荐引用方式
GB/T 7714
Wu, Emilia L.,Wong, Kin-Yiu,Zhang, Xin,et al. Determination of the Structure Form, of the Fourth Ligand of Zinc in Acutolysin A Using Combined Quantum Mechanical and Molecular Mechanical Simulation[J]. journal of physical chemistry b,2009,113(8):2477-2485.
APA Wu, Emilia L.,Wong, Kin-Yiu,Zhang, Xin,Han, Keli,&Gao, Jiali.(2009).Determination of the Structure Form, of the Fourth Ligand of Zinc in Acutolysin A Using Combined Quantum Mechanical and Molecular Mechanical Simulation.journal of physical chemistry b,113(8),2477-2485.
MLA Wu, Emilia L.,et al."Determination of the Structure Form, of the Fourth Ligand of Zinc in Acutolysin A Using Combined Quantum Mechanical and Molecular Mechanical Simulation".journal of physical chemistry b 113.8(2009):2477-2485.

入库方式: OAI收割

来源:大连化学物理研究所

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