PCPD:Plant cytochrome P450 database and web-based tools for structural construction and ligand docking  

作　　者：Hui Wang Qian Wang Yuqian Liu Xiaoping Liao Huanyu Chu Hong Chang Yang Cao Zhigang Li Tongcun Zhang Jian Cheng Huifeng Jiang 

机构地区：[1]College of Biotechnology,Tianjin University of Science&Technology,Tianjin,300457,China [2]Key Laboratory of Systems Microbial Biotechnology,Tianjin Institute of Industrial Biotechnology,Chinese Academy of Sciences,Tianjin,300308,China [3]University of Chinese Academy of Sciences,Beijing,100049,China [4]School of Biology and Biological Engineering,South China University of Technology,Guangzhou,510006,China [5]Department of Environmental Medicine,Institute of Environmental and Operational Medicine,Tianjin,China

出　　处：《Synthetic and Systems Biotechnology》2021年第2期102-109,共8页合成和系统生物技术（英文）

基　　金：supported by grants from the National Key R&D Program of China(2020YFC1316400 and No.2019YFA0905700);the National Natural Science Foundation of China(NSFC,Grant Nr.31670100);as well as grants by the NSFC(81560621);the National Science Fund for Excellent Young Scholars(31922047).

摘　　要：Plant cytochrome P450s play key roles in the diversification and functional modification of plant natural products.Although over 200,000 plant P450 gene sequences have been recorded,only seven crystalized P450 genes severely hampered the functional characterization,gene mining and engineering of important P450s.Here,we combined Rosetta homologous modeling and MD-based refinement to construct a high-resolution P450 structure prediction process(PCPCM),which was applied to 181 plant P450s with identified functions.Furthermore,we constructed a ligand docking process(PCPLD)that can be applied for plant P450s virtual screening.10 examples of virtual screening indicated the process can reduce about 80%screening space for next experimental verification.Finally,we constructed a plant P450 database(PCPD:http://p450.biodesign.ac.cn/),which includes the sequences,structures and functions of the 181 plant P450s,and a web service based on PCPCM and PCPLD.Our study not only developed methods for the P450-specific structure analysis,but also introduced a universal approach that can assist the mining and functional analysis of P450 enzymes.

关 键 词：Plant P450 database Homologous modeling Ligand docking DATABASE Web service 

分 类 号：Q943.2[生物学—植物学]