Binding mechanism of uranyl to transferrin implicated by density functional theory study
文献类型：期刊论文
| 作者 | Wang, Meng1; Ding, Wanjian1; Wang, Dongqi2,3 |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2017 |
| 卷号 | 7期号:7页码:3667-3675 |
| ISSN号 | 2046-2069 |
| DOI | 10.1039/c6ra26109d |
| 文献子类 | Article |
| 英文摘要 | Transferrins have been proposed to be responsible for the in vivo transportation of uranyl. In this work, the binding mechanism of uranyl to transferrin has been studied using density functional theory method. Three possible stepwise pathways have been investigated and compared, differing in the sequence of the three residues to bind with uranyl, i.e. Tyr* -> Tyr* -> Asp* (YYD) and Tyr* -> Asp* -> Tyr* (YDY) and Asp* -> Tyr* -> Tyr* (DYY). Compared with the activation energies and the reaction heat of these three possible mechanisms, it is concluded that the YYD pathway is a more plausible description for the binding of uranyl. According to the calculations, the binding process is described as a ligand exchange process assisted by the hydrolysis of uranyl tricarbonate complex, and the role of carbonate ligand which determines the optimal pathway is identified. The QTAIM analysis was used to compare the bond nature of uranyl complexes in its free form and its complex with the amino acid residues. The results are expected to benefit our understanding of the uptake of uranyl by serum transferrins, and have implications on protein engineering and the development of decorporation agents towards improved binding kinetics and thermodynamics of uranyl in a specific pH range. |
| WOS关键词 | IRON-ACQUISITION PATHWAY ; MOLECULAR-DYNAMICS ; CRYSTAL-STRUCTURES ; DEPLETED URANIUM ; ENRICHED URANIUM ; BASIS-SETS ; N-LOBE ; CHEMISTRY ; CELLS ; PSEUDOPOTENTIALS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000393750100005 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168308]  |
| 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 |
| 通讯作者 | Ding, Wanjian; Wang, Dongqi |
| 作者单位 | 1.Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Nucl Radiat & Nucl Energy Tech, Beijing 100049, Peoples R China 3.Chinese Acad Sci, State Key Lab Mol React Dynam DICP, Dalian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Meng,Ding, Wanjian,Wang, Dongqi. Binding mechanism of uranyl to transferrin implicated by density functional theory study[J]. RSC ADVANCES,2017,7(7):3667-3675. |
| APA | Wang, Meng,Ding, Wanjian,&Wang, Dongqi.(2017).Binding mechanism of uranyl to transferrin implicated by density functional theory study.RSC ADVANCES,7(7),3667-3675. |
| MLA | Wang, Meng,et al."Binding mechanism of uranyl to transferrin implicated by density functional theory study".RSC ADVANCES 7.7(2017):3667-3675. |
入库方式： OAI收割
来源：大连化学物理研究所
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