4COE

Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol

Summary for 4COE

• Entry DOI: 10.2210/pdb4coe/pdb
• Related: 4CP7
• Descriptor: PROTEASE, CHLORIDE ION, methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate, ... (4 entities in total)
• Functional Keywords: hydrolase, inhibitor, rational drug design, enzyme
• Biological source: HUMAN IMMUNODEFICIENCY VIRUS
• Cellular location: Gag-Pol polyprotein: Host cell membrane; Lipid-anchor. Matrix protein p17: Virion membrane; Lipid- anchor . Capsid protein p24: Virion . Nucleocapsid protein p7: Virion . Reverse transcriptase/ribonuclease H: Virion . Integrase: Virion : P03366
• Total number of polymer chains: 2
• Total formula weight: 22411.65

Authors

DeRosa, M.,Unge, J.,Motwani, H.V.,Rosenquist, A.,Vrang, L.,Wallberg, H.,Larhed, M. (deposition date: 2014-01-28, release date: 2014-12-10, Last modification date: 2018-01-17)

• Primary citation: De Rosa, M.,Unge, J.,Motwani, H.V.,Rosenquist, A.,Vrang, L.,Wallberg, H.,Larhed, M.; Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.; J.Med.Chem., 57:6444-, 2014; PubMed: 25054811; DOI: 10.1021/JM500434Q

Experimental method

X-RAY DIFFRACTION (2.45 Å)