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
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。