7WCQ

Crystal structure of HIV-1 protease in complex with lactam derivative 1

Summary for 7WCQ

Entry DOI	10.2210/pdb7wcq/pdb
Descriptor	Protease, (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one (3 entities in total)
Functional Keywords	hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Human immunodeficiency virus
Total number of polymer chains	1
Total formula weight	11314.33
Authors	Kojima, E.,Iimuro, A.,Nakajima, M.,Kinuta, H.,Asada, N.,Sako, Y.,Nakata, Z.,Uemura, K.,Arita, S.,Miki, S.,Wakasa-Morimoto, C.,Tachibana, Y.,Fumoto, M. (deposition date: 2021-12-20, release date: 2022-11-02, Last modification date: 2023-11-29)
Primary citation	Kojima, E.,Iimuro, A.,Nakajima, M.,Kinuta, H.,Asada, N.,Sako, Y.,Nakata, Z.,Uemura, K.,Arita, S.,Miki, S.,Wakasa-Morimoto, C.,Tachibana, Y. Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65:6157-6170, 2022 Cited by PubMed: 35416651 DOI: 10.1021/acs.jmedchem.1c02217 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.011 Å)

Structure validation