Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand

Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand Descriptor: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... Authors: Wang, Y.-F, Agniswamy, J, Weber, I.T. Deposit date: 2017-12-22 Release date: 2018-02-28 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.67 Å) Cite: Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants. ChemMedChem, 13, 2018

野生型HIV-1蛋白酶（HIV-1 protease）与新型HIV-1抑制剂GRL-14213A的共晶结构：该抑制剂以6-5-5环稠合冠状四氢吡喃并呋喃作为P2配体（P2-ligand）、环丙基氨基苯并噻唑作为P2'配体（P2'-ligand）、3,5-二氟苯甲基作为P1配体（P1-ligand）。结构描述符为：(3S,3aR,5R,7aS,8S)-六氢-4H-3,5-亚甲基呋喃并[2,3-b]吡喃-8-基 [(2S,3R)-4-[{[2-(环丙基氨基)-1,3-苯并噻唑-6-基]磺酰}(2-甲基丙基)氨基]-1-(3,5-二氟苯基)-3-羟基丁-2-基]氨基甲酸酯、乙酸根离子、氯离子等…… 作者：Wang Y.-F、Agniswamy J、Weber I.T.。沉积日期：2017-12-22；发布日期：2018-02-28；最后修改日期：2023-10-04。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率1.67 Å。引用文献：《高活性、双作用且可穿透中枢神经系统的HIV-1蛋白酶抑制剂的设计：对多药耐药HIV-1变体具有优异抑制活性》，发表于ChemMedChem，第13卷，2018年。