Literature summary for 3.4.23.B8 extracted from

Nguyen, J.; Kato, K.; Kumada, H.; Hidaka, K.; Kimura, T.; Kiso, Y.
Maintaining potent HTLV-I protease inhibition without the P3-cap moiety in small tetrapeptidic inhibitors (2011), Bioorg. Med. Chem. Lett., 21, 1832-1837.

Search for more literature for 3.4.23.B8

Crystallization (Commentary)

Crystallization (Comment)	Organism
computer-assisted modeling experiments on inhibitor N2-[(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethyl]-N-[(2S)-4-[(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide in complex with a truncated L40I mutation HTLV-I protease show that hydrogen bond interactions are present throughout the backbone anchoring the docked compound with the catalytic Asp32 and Asp320 residues from each respective chain of the homodimeric protease, along with Gly340, Asp360, and Leu570. Hydrogen bond interactions with Asp36 and the flap residues Ala59 and Ala590 are mediated through water. Hydration of the terminal free amino group mediates a link with the amide nitrogen of Leu570	Human T-cell leukemia virus type I

Crystallization (Comment)

Organism

computer-assisted modeling experiments on inhibitor N2-[(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethyl]-N-[(2S)-4-[(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide in complex with a truncated L40I mutation HTLV-I protease show that hydrogen bond interactions are present throughout the backbone anchoring the docked compound with the catalytic Asp32 and Asp320 residues from each respective chain of the homodimeric protease, along with Gly340, Asp360, and Leu570. Hydrogen bond interactions with Asp36 and the flap residues Ala59 and Ala590 are mediated through water. Hydration of the terminal free amino group mediates a link with the amide nitrogen of Leu570

Human T-cell leukemia virus type I

Inhibitors

Inhibitors	Comment	Organism	Structure
N2-[(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethyl]-N-[(2S)-4-[(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide	-	Human T-cell leukemia virus type I

Organism

Organism	UniProt	Comment	Textmining
Human T-cell leukemia virus type I	-	-	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.000013	-	pH 5.6, 37°C	Human T-cell leukemia virus type I	N2-[(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethyl]-N-[(2S)-4-[(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide