2CEJ
P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Summary for 2CEJ
| Entry DOI | 10.2210/pdb2cej/pdb |
| Related | 1WBK 1WBM 2CEM 2CEN |
| Descriptor | POL PROTEIN, 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE (3 entities in total) |
| Functional Keywords | hiv-1, protease, inhibitor, aspartyl protease, hydrolase |
| Biological source | HUMAN IMMUNODEFICIENCY VIRUS 1 |
| Total number of polymer chains | 2 |
| Total formula weight | 22289.13 |
| Authors | Ginman, N.,Ekegren, J.K.,Johansson, A.,Wallberg, H.,Larhed, M.,Samuelsson, B.,Hallberg, A.,Unge, T. (deposition date: 2006-02-07, release date: 2007-02-13, Last modification date: 2023-12-13) |
| Primary citation | Ekegren, J.K.,Ginman, N.,Johansson, A.,Wallberg, H.,Larhed, M.,Samuelsson, B.,Unge, T.,Hallberg, A. Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold J.Med.Chem., 49:1828-, 2006 Cited by PubMed Abstract: Two series of P1'-extended HIV-1 protease inhibitors comprising a tertiary alcohol in the transition-state mimic exhibiting Ki values ranging from 2.1 to 93 nM have been synthesized. Microwave-accelerated palladium-catalyzed cross-couplings were utilized to rapidly optimize the P1' side chain. High cellular antiviral potencies were encountered when the P1' benzyl group was elongated with a 3- or 4-pyridyl substituent (EC50 = 0.18-0.22 microM). X-ray crystallographic data were obtained for three inhibitors cocrystallized with the enzyme. PubMed: 16509598DOI: 10.1021/JM051239Z PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.5 Å) |
Structure validation
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