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 Cited by PubMed: 29437300DOI: 10.1002/cmdc.201700824 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.67 Å) |
Structure validation
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