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TitleMicroED structures of HIV-1 Gag CTD-SP1 reveal binding interactions with the maturation inhibitor bevirimat.
Journal, issue, pagesProc Natl Acad Sci U S A, Vol. 115, Issue 52, Page 13258-13263, Year 2018
Publish dateDec 26, 2018
AuthorsMichael D Purdy / Dan Shi / Jakub Chrustowicz / Johan Hattne / Tamir Gonen / Mark Yeager /
PubMed AbstractHIV-1 protease (PR) cleavage of the Gag polyprotein triggers the assembly of mature, infectious particles. Final cleavage of Gag occurs at the junction helix between the capsid protein CA and the SP1 ...HIV-1 protease (PR) cleavage of the Gag polyprotein triggers the assembly of mature, infectious particles. Final cleavage of Gag occurs at the junction helix between the capsid protein CA and the SP1 spacer peptide. Here we used MicroED to delineate the binding interactions of the maturation inhibitor bevirimat (BVM) using very thin frozen-hydrated, 3D microcrystals of a CTD-SP1 Gag construct with and without bound BVM. The 2.9-Å MicroED structure revealed that a single BVM molecule stabilizes the six-helix bundle via both electrostatic interactions with the dimethylsuccinyl moiety and hydrophobic interactions with the pentacyclic triterpenoid ring. These results provide insight into the mechanism of action of BVM and related maturation inhibitors that will inform further drug discovery efforts. This study also demonstrates the capabilities of MicroED for structure-based drug design.
External linksProc Natl Acad Sci U S A / PubMed:30530702 / PubMed Central
MethodsEM (electron crystallography)
Resolution2.9 - 3.0 Å
Structure data

0335

6n3j

EMDB-0335, PDB-6n3j:
MicroED Structure of the CTD-SP1 fragment of HIV-1 Gag
Method: EM (electron crystallography) / Resolution: 3.0 Å

0337

6n3u

EMDB-0337, PDB-6n3u:
MicroED Structure of the CTD-SP1 fragment of HIV-1 Gag with bound maturation inhibitor Bevirimat.
Method: EM (electron crystallography)

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / Bevirimat / HIV-1 Gag / MicroED / Immature Hexagonal Lattice

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