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首页> 外文期刊>Virology >Structure-function insights into chikungunya virus capsid protein: Small molecules targeting capsid hydrophobic pocket
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Structure-function insights into chikungunya virus capsid protein: Small molecules targeting capsid hydrophobic pocket

机译：结构功能洞察Chikungunya病毒衣壳蛋白：靶向衣壳疏水口袋的小分子

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摘要

Abstract The crystal structure of chikungunya (CHIKV) virus capsid protease domain has been determined at 2.2?. Structure reveals a chymotrypsin-like protease fold with a conserved hydrophobic pocket in CHIKV capsid protein (CP) for interaction with the cytoplasmic tail of E2 (cdE2) similar to the capsid protein of other alphaviruses. Molecular contacts between CP-cdE2 were determined by fitting structures of CHIKV CP and cdE2 into the cryo-EM map of Venezuelan equine encephalitis virus (VEEV). Binding of (S)-(+)-Mandelic acid (MDA) and Ethyl 3-aminobenzoate (EAB) to the hydrophobic pocket of CP was evaluated by molecular docking. Surface plasmon resonance (SPR) and fluorescence spectroscopy experiments confirmed MDA and EAB binding to the CP. The binding constants ( K D ) obtained from SPR for MDA and EAB were 1.2 × 10 ?3 M and 0.2 × 10 ?9 M, respectively. This study adds to the understanding of chikungunya virus structural proteins and may serve as the basis for antiviral development against chikungunya disease. Highlights ? Crystal structure of chikungunya virus (CHIKV) capsid protease domain determined at 2.2?. ? (S)-(+)-Mandelic acid and Ethyl 3-aminobenzoate bind to the conserved hydrophobic pocket of CP. ? The binding constants ( K D ) for MDA and EAB were 1.2 × 10 ?3 M and 0.2 × 10 ?9 M, respectively. ? This study may serve as the basis for antiviral development against chikungunya disease.
机译：摘要在2.2时确定了Chikungunya（Chikv）病毒衣壳蛋白域的晶体结构。结构揭示了胰蛋白酶样蛋白酶样蛋白酶折叠，其在Chikv Capsid蛋白（CP）中具有保守的疏水袋，用于与类似于其他甲瘤的衣壳蛋白的E2（CDE2）的细胞质尾部相互作用。 CP-CDE2之间的分子触点通过将CHIKV CP和CDE2的结构拟合到委内瑞拉群体脑炎病毒（VEEV）的Cryo-EM地图中。通过分子对接评估（S） - （+） - 少甲酸（MDA）和3-氨基苯甲酸乙酯（EAB）与CP的疏水袋的结合。表面等离子体共振（SPR）和荧光光谱实验证实MDA和EAB与CP结合。从SPR为MDA和EAB获得的结合常数（K D）分别为1.2×10？3M和0.2×10？9米。本研究增加了对Chikungunya病毒结构蛋白的理解，并可作为对Chikungunya病的抗病毒发育的基础。强调 ？ Chikungunya病毒的晶体结构（Chikv）衣壳蛋白酶域在2.2时测定。还是（s） - （+） - 少酸和3-氨基苯甲酸乙酯与CP的保守疏水袋结合。还是MDA和EAB的结合常数（K D）分别为1.2×10？3M和0.2×10？9米。还是本研究可以作为对Chikungunya病的抗病毒发育的基础。

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