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 

作者机构：College of BiotechnologyTianjin University of Science&TechnologyTianjin300457China Key Laboratory of Systems Microbial BiotechnologyTianjin Institute of Industrial BiotechnologyChinese Academy of SciencesTianjin300308China University of Chinese Academy of SciencesBeijing100049China School of Biology and Biological EngineeringSouth China University of TechnologyGuangzhou510006China Department of Environmental MedicineInstitute of Environmental and Operational MedicineTianjinChina 

出 版 物：《Synthetic and Systems Biotechnology》 (合成和系统生物技术（英文）)

年 卷 期：2021年第6卷第2期

页      面：102-109页

核心收录：

学科分类：0831[工学-生物医学工程（可授工学、理学、医学学位）] 0710[理学-生物学] 1001[医学-基础医学(可授医学、理学学位)] 07[理学] 09[农学] 071007[理学-遗传学] 0703[理学-化学] 0901[农学-作物学] 0836[工学-生物工程] 090102[农学-作物遗传育种] 

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) 

主　　题：Plant P450 database Homologous modeling Ligand docking Database Web service 

摘      要：Plant cytochrome P450s play key roles in the diversification and functional modification of plant natural *** 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 ***,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 ***,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 ***,we constructed a plant P450 database(PCPD:http://***/),which includes the sequences,structures and functions of the 181 plant P450s,and a web service based on PCPCM and *** 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.