Three-Dimensional Modeling of Cytochrome P450 14α-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51

机译：细胞色素P45014α-脱甲基酶（CYP51）的三维建模以及偶氮类杀菌剂甲康唑与CYP51的相互作用

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We have reported the quantitative structure-activity relationships (QSAR) of metconazole, a triazole fungicide and its related compounds, and proposed the interaction mode between CYP51 and metconazole. To confirm our model, we constructed three-dimensional model of phytopathogen's CYP51 by homology modeling on the basis of the recently reported crystal structure of CYP51 of Mycobacterium tuberculosis (MTCYP51). Plant pathogen's CYPS1s exhibit 25-28% amino acid sequence identities with MTCYP51. The residues located within 8 A from fluconazole in the crystallized complex of MTCYP51 were identified. The selected amino acids were replaced with those of CYP51 of Botrytis cinerea (BCCYP51), and a model of interaction between metconazole and BCCYP51 was constructed. The modeled three-dimensional structure corresponded to our putative interaction model proposed with the QSAR analyses.

机译：我们已经报道了甲康唑，三唑类杀菌剂及其相关化合物的定量构效关系（QSAR），并提出了CYP51与甲康唑之间的相互作用模式。为了证实我们的模型，我们基于最近报道的结核分枝杆菌CYP51的晶体结构，通过同源性建模构建了植物病原体CYP51的三维模型。植物病原体的CYPS1与MTCYP51具有25-28％的氨基酸序列同一性。鉴定了MTCYP51结晶配合物中氟康唑的8 A范围内的残基。选择的氨基酸被灰葡萄孢菌的CYP51（BCCYP51）替换，并建立了甲康唑与BCCYP51之间相互作用的模型。建模的三维结构与我们通过QSAR分析提出的推定交互模型相对应。

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《ACS Symposium Series 892; Pan-Pacific Conference on Pesticide Science; 20030601-04; Honolulu,HI(US)》|2003年|P.142-150|共9页
会议地点 HonoluluHI(US)
作者
Atsushi Ito; Keiichi Sudo; Satoru Kumazawa; Mami Kikuchi; Hiroshi Chuman;
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Nishiki Research Laboratories, Kureha Chemical Industry Company, Ltd., Fukushima, Japan;

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原文格式 PDF
正文语种 eng
中图分类农业化学;
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1. Characteristics of the heterologously expressed human lanosterol 14alpha-demethylase (other names: P45014DM, CYP51, P45051) and inhibition of the purified human and Candida albicans CYP51 with azole antifungal agents. [J] . Lamb DC, Kelly DE, Waterman MR, Yeast . 1999,第9期

机译：异源表达的人羊毛甾醇14α-脱甲基酶（其他名称：P45014DM，CYP51，P45051）的特性，以及使用吡咯类抗真菌剂抑制纯化的人和白色念珠菌CYP51。
2. Fungal cytochrome P450 sterol 14α-demethylase (CYP51) and azole resistance in plant and human pathogens (Review) [J] . Becher R., Wirsel S.G.R. Applied Microbiology and Biotechnology . 2012,第4期

机译：植物和人类病原体中的真菌细胞色素P450固醇14α-脱甲基酶（CYP51）和唑类抗性（综述）
3. Fungal cytochrome P450 sterol 14α-demethylase (CYP51) and azole resistance in plant and human pathogens [J] . Rayko Becher, Stefan G. R. Wirsel Applied Microbiology and Biotechnology . 2012,第4期

机译：植物和人类病原体中的真菌细胞色素P450固醇14α-脱甲基酶（CYP51）和唑类抗性
4. Three-Dimensional Modeling of Cytochrome P450 14a-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51 [C] . Atsushi Ito, Keiichi Sudo, Keiichi Sudo, Pan-Pacific Conference on Pesticide Science . 2005

机译：细胞色素P450 14A-脱甲基酶（CYP51）的三维建模及其与CYP51的唑氨基菌丝酶甲唑的相互作用
5. Host-Induced Gene Silencing (HIGS) of the Fungal Cytochrome P450 Lanosterol C-14A-Demethylase (CYP51) Could Confer Resistance to Fusarium verticillioides in Maize [D] . Crenshaw, Nicole Jozwiak. 2020

机译：真菌细胞色素P450 Lanterol醇C-14A-脱甲基酶（CYP51）的宿主诱导的基因沉默（HIGS）可以赋予玉米中镰刀菌的镰刀菌
6. Crystal structure of cytochrome P450 14α-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors [O] . Larissa M. Podust, Thomas L. Poulos, Michael R. Waterman 2001

机译：细胞色素P45014α-甾醇脱甲基酶的晶体结构（CYP51）来自结核分枝杆菌与唑类抑制剂
7. Crystal structure of cytochrome P450 14α-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors [O] . Podust, Larissa M., Poulos, Thomas L., Waterman, Michael R. 2001

机译：细胞色素P45014α-甾醇脱甲基酶的晶体结构（CYP51）来自结核分枝杆菌，与唑类抑制剂
8. Primary Structure of the Cytochrome P450 Lanosterol 14 alpha-Demethylase Gene from 'Candida tropicalis' [R] . Chen, C., Kalb, V. F., Turi, T. G., 1988

机译：来自'Candida tropicalis'的细胞色素p450羊毛甾醇14α-去甲基化酶基因的一级结构

Three-Dimensional Modeling of Cytochrome P450 14α-Demethylase (CYP51) and Interaction of Azole Fungicide Metconazole with CYP51

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