3ZPT: Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors

Citation:
Abstract
To study P1-P3 macrocyclizations of previously reported tertiary-alcohol-comprising HIV-1 protease inhibitors (PIs), three new 14- and 15-member macrocyclic PIs were designed, synthesized by ring-closing metathesis, and evaluated alongside with 10 novel linear PIs. Cocrystallized complexes of the macrocyclic PIs and the HIV-1 protease are presented, analyzed, and discussed. The macrocyclic structures exhibited higher activities than the linear precursors with Ki and EC50 values down to 3.1 nM and 0.37 muM, respectively.
PDB ID: 3ZPTDownload
MMDB ID: 114828
PDB Deposition Date: 2013/3/1
Updated in MMDB: 2013/12
Experimental Method:
x-ray diffraction
Resolution: 1.54  Å
Source Organism:
Similar Structures:
Biological Unit for 3ZPT: dimeric; determined by author and by software (PISA)
Molecular Components in 3ZPT
Label Count Molecule
Proteins (2 molecules)
2
Protease
Molecule annotation
Chemicals (4 molecules)
1
3
2
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.