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学科主题: 生命有机化学
题名: Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta
其他题名: 苯并内酰胺-V8类调节剂与蛋白激酶C的cys2结构域的相互作用的分子模拟
作者: Huang LL(黄莉莉) ; Ma DW(马大为) ; Xia ZX(夏宗芗)
通讯作者: 夏宗芗
刊名: Chin. J. Chem.
发表日期: 2007
卷: 25, 期:10, 页:1434-1438
收录类别: SCI
部门归属: 上海有机化学研究所
英文摘要: Molecular modeling of interactions of four 7- or 8-substituted benzolactam-V8 (BLV) molecules with the cys2 activator-binding domain of protein kinase C (PKC delta) was carried out using molecular docking program Autodock. The docked models reveal that the hydroxymethyl group at the C(5) atom of the eight-membered ring of each BLV is bound at the bottom of the binding groove of the cys2 domain of PKC delta. The BLV molecules make hydrogen bonds and hydrophobic interactions with PKC delta, which are similar to those in the crystal structure of the cys2 domain of PKC delta in complex with phorbol 13-acetate. BLV-1 does not contain a long side chain that is hydrophobic and necessary for membrane insertion, so that it would not be a potent modulator of PKC delta. The other three BLV molecules have long side chains substituted at C(7) or C(8) atoms, and it was predicted, based on the docking results, that they had the PKC delta-binding affinity in the order of BLV-2 > BLV-4 > BLV-3, and BLV-2 would be a potent activator of PKC delta.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000250356900007
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/15537
Appears in Collections:生命有机化学国家重点实验室_期刊论文

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Recommended Citation:
Huang LL,Ma DW,Xia ZX. Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta[J]. Chin. J. Chem.,2007,25(10):1434-1438.
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