Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper)

Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper) Descriptor: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PHOSPHATE ION, Protease Authors: Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E. Deposit date: 2008-09-19 Release date: 2009-09-01 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012

本数据集为抑制剂沙奎那韦（saquinavir, SQV）与多药耐药HIV-1蛋白酶（multi-drug resistant HIV-1 protease, L63P/V82T/I84V）所形成复合物的晶体结构，本文中将该复合物简称为ACT。
组分描述：(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(叔丁基氨基甲酰基)-3,4,4a,5,6,7,8,8a-八氢-1H-异喹啉-2-基]-3-羟基-1-苯基丁-2-基]-2-(喹啉-2-基羰基氨基)丁二酰胺、磷酸根离子（PHOSPHATE ION）、蛋白酶。
作者：Prabu-Jeyabalan, M、King, N.M、Schiffer, C.A、Nalivaika, E。
沉积日期：2008-09-19
发布日期：2009-09-01
最后修改日期：2023-08-30
实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率2.2 Å。
引用文献：《HIV-1蛋白酶耐药变异体中的极端熵-焓补偿》，发表于Acs Chem.Biol., 7, 2012。