5UPZ

HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group

Summary for 5UPZ

• Entry DOI: 10.2210/pdb5upz/pdb
• Related: 5ULT 5UOV
• Descriptor: Protease, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, SODIUM ION, ... (6 entities in total)
• Functional Keywords: an isophthalamide-derived p2-p3 ligand, hiv-1 protease inhibitor grl-0518a, darunavir, multidrug-resistant, hydrolase inhibitor complex, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Human immunodeficiency virus 1
• Total number of polymer chains: 2
• Total formula weight: 22480.68

Authors

Wang, Y.-F.,Agniswamy, J.,Weber, I.T. (deposition date: 2017-02-05, release date: 2017-05-10, Last modification date: 2023-10-04)

• Primary citation: Ghosh, A.K.,Brindisi, M.,Nyalapatla, P.R.,Takayama, J.,Ella-Menye, J.R.,Yashchuk, S.,Agniswamy, J.,Wang, Y.F.,Aoki, M.,Amano, M.,Weber, I.T.,Mitsuya, H.; Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.; Bioorg. Med. Chem., 25:5114-5127, 2017; PubMed: 28434781; DOI: 10.1016/j.bmc.2017.04.005

Experimental method

X-RAY DIFFRACTION (1.27 Å)