2BQV

HIV-1 protease in complex with inhibitor AHA455

Summary for 2BQV

• Entry DOI: 10.2210/pdb2bqv/pdb
• Related: 1HVC 2BB9
• Descriptor: HIV-1 PROTEASE, 6-AMINO HEXANOIC ACID (3 entities in total)
• Functional Keywords: hydrolase/inhibitor, hydrolase-inhibitor complex, hiv-1 protease, inhibitor, drug design, hydrolase complex
• Biological source: HUMAN IMMUNODEFICIENCY VIRUS 1
• Total number of polymer chains: 2
• Total formula weight: 22196.21

Authors

Unge, T.,Ekegren, J.K.,Schenk, H.V.,Zreik Safa, M.,Wallberg, H.,Samuelsson, B.,Hallberg, A. (deposition date: 2005-04-28, release date: 2005-12-14, Last modification date: 2023-12-13)

Primary citation

Ekegren, J.K.,Unge, T.,Safa, M.Z.,Wallberg, H.,Samuelsson, B.,Hallberg, A.
A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
J.Med.Chem., 48:8098-, 2005

PubMed Abstract: Novel HIV-1 protease inhibitors encompassing a tertiary alcohol as part of the transition-state mimicking unit have been synthesized. Variation of the P1'-P3' residues and alteration of the tertiary alcohol absolute stereochemistry afforded 10 inhibitors. High potencies for the compounds with (S)-configuration at the carbon carrying the tertiary hydroxyl group were achieved with Ki values down to 2.4 nM. X-ray crystallographic data for a representative compound in complex with HIV-1 protease are presented.

PubMed: 16335934
DOI: 10.1021/JM050790T

Experimental method

X-RAY DIFFRACTION (2.1 Å)