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| In silico identification and structure function analysis of a putative coclaurine N-methyltransferase from Aristolochia fimbriata | |
Ali, Roshan1; Jiao, Yuannian2 ; Wall, P. Kerr; Patching, Simon G.; Ahmad, Irshad1; Lutfulla, Ghosia5; dePamphilis, Claude W.
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| 2020 | |
| Source Publication | COMPUTATIONAL BIOLOGY AND CHEMISTRY
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| ISSN | 1476-9271 |
| Volume | 85 |
| Abstract | In this study we isolated and performed in silico analysis of a putative coclaurine N-methyltransferase (CNMT) from the basal angiosperm Aristolochia fimbriata. The Aristolochiaceae plant family produces alkaloids similar to the Papavaraceae family, and CNMTs are central enzymes in biosynthesis pathways producing compounds of ethnopharmacological interest. We used bioinformatics and computational tools to predict a three-dimensional homology model and to investigate the putative function of the protein and its mechanism for methylation. The putative CNMT is a unique (S)-adenosyl-L-methionine (SAM)-dependent N-methyltransferase, catalyzing transfer of a methyl group from SAM to the amino group of coclaurine. The model revealed a mixed alpha/beta structure comprising seven twisted beta-strands surrounded by twelve alpha-helices. Sequence comparisons and the model indicate an N-terminal catalytic Core domain and a C-terminal domain, of which the latter forms a pocket for coclaurine. An additional binding pocket for SAM is connected to the coclaurine binding pocket by a small opening. CNMT activity is proposed to follow an S(N)2-type mechanism as observed for a similarly conformed enzyme. Residues predicted for the methyl transfer reaction are Tyr79 and Glu96, which are conserved in the sequence from A. fimbriata and in homologous N-methyltransferases. The isolated CNMT is the first to be investigated from any basal angiosperm. |
| Keyword | Coclaurine N-methyltransferase Aristolochia fimbriata Basal angiosperm Aristolochic acid Reaction mechanism Homology model |
| Subject Area | Biology ; Computer Science, Interdisciplinary Applications |
| DOI | 10.1016/j.compbiolchem.2020.107201 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CRYSTAL-STRUCTURE ; S-ADENOSYLHOMOCYSTEINE ; SUBSTRATE RECOGNITION ; RNA METHYLTRANSFERASE ; WEB SERVER ; ACID ; BIOSYNTHESIS ; PROTEINS ; DOMAIN ; DATABASE |
| WOS Research Area | Life Sciences & Biomedicine - Other Topics ; Computer Science |
| WOS ID | WOS:000528339900005 |
| Publisher | ELSEVIER SCI LTD |
| Subtype | Article |
| Publication Place | OXFORD |
| EISSN | 1476-928X |
| Funding Organization | Higher Education Commission of PakistanHigher Education Commission of Pakistan |
| Corresponding Author Email | roshanali.ibms@kmu.edu.pk ; s.g.patching@leeds.ac.uk |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ibcas.ac.cn/handle/2S10CLM1/21793 |
| Collection | 系统与进化植物学国家重点实验室 |
| Affiliation | 1.[Ali, Roshan; Jiao, Yuannian; Wall, P. Kerr; dePamphilis, Claude W.] Penn State Univ, Dept Biol, Life Sci Bldg, University Pk, PA 16802 USA 2.Khyber Med Univ, Inst Basic Med Sci, Dept Mol Biol & Genet, Peshawar, Pakistan 3.Chinese Acad Sci, Inst Bot, Beijing, Peoples R China 4.Patching, Simon G.] Univ Leeds, Sch Biomed Sci, Leeds, W Yorkshire, England 5.Patching, Simon G.] Univ Leeds, Astbury Ctr Struct Mol Biol, Leeds, W Yorkshire, England 6.Univ Peshawar, Ctr Biotechnol & Microbiol, Peshawar, Pakistan |
| Recommended Citation GB/T 7714 | Ali, Roshan,Jiao, Yuannian,Wall, P. Kerr,et al. In silico identification and structure function analysis of a putative coclaurine N-methyltransferase from Aristolochia fimbriata[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2020,85. |
| APA | Ali, Roshan.,Jiao, Yuannian.,Wall, P. Kerr.,Patching, Simon G..,Ahmad, Irshad.,...&dePamphilis, Claude W..(2020).In silico identification and structure function analysis of a putative coclaurine N-methyltransferase from Aristolochia fimbriata.COMPUTATIONAL BIOLOGY AND CHEMISTRY,85. |
| MLA | Ali, Roshan,et al."In silico identification and structure function analysis of a putative coclaurine N-methyltransferase from Aristolochia fimbriata".COMPUTATIONAL BIOLOGY AND CHEMISTRY 85(2020). |
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| 1-s2.0-S147692711930（2767KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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