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TitleStructure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 angstrom resolution: Routes to inhibitor optimization.
Journal, issue, pagesPlos Pathog., Vol. 19, Page e1011097-e1011097, Year 2023
Publish dateMay 13, 2022 (structure data deposition date)
AuthorsEilers, G. / Gupta, K. / Allen, A. / Montermoso, S. / Murali, H. / Sharp, R. / Hwang, Y. / Bushman, F.D. / Van Duyne, G.
External linksPlos Pathog. / PubMed:36867659
MethodsX-ray diffraction
Resolution1.97 - 2.93 Å
Structure data

PDB-8ct5:
Catalytic Core Domain of HIV-1 Integrase (F185K)
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-8ct7:
Catalytic Core Domain of HIV-1 Integrase (F185K) bound with BI-224436
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-8cta:
Minimal 2:2 Ternary Complex between BI-224436 bound HIV-1 Integrase Catalytic Core Domain Dimer and Carboxy Terminal Domains
Method: X-RAY DIFFRACTION / Resolution: 2.93 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-L3D:
(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid / inhibitor*YM

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / VIRAL DNA INTEGRATION / DNA BINDING / LEDGF BINDING / VIRAL PROTEIN/INHIBITOR / VIRAL PROTEIN-INHIBITOR complex

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