6BZ2

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

Summary for 6BZ2

• Entry DOI: 10.2210/pdb6bz2/pdb
• Related: 2IEN 5TYS 5ULT
• Descriptor: Protease, SODIUM ION, CHLORIDE ION, ... (6 entities in total)
• Functional Keywords: aspartic acid protease, hiv-1 protease inhibitor of grl-14213a, brain penetration, drug resistance, dimerization inhibitor, structure-based design, synthesis, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Human immunodeficiency virus 1
• Total number of polymer chains: 2
• Total formula weight: 22341.11

Authors

Wang, Y.-F.,Agniswamy, J.,Weber, I.T. (deposition date: 2017-12-22, release date: 2018-02-28, Last modification date: 2023-10-04)

• Primary citation: Ghosh, A.K.,Rao, K.V.,Nyalapatla, P.R.,Kovela, S.,Brindisi, M.,Osswald, H.L.,Sekhara Reddy, B.,Agniswamy, J.,Wang, Y.F.,Aoki, M.,Hattori, S.I.,Weber, I.T.,Mitsuya, H.; 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, 13:803-815, 2018; PubMed: 29437300; DOI: 10.1002/cmdc.201700824

Experimental method

X-RAY DIFFRACTION (1.67 Å)