Literature summary for 3.4.23.B8 extracted from

Selvaraj, C.; Omer, A.; Singh, P.; Singh, S.
Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors (2015), Mol. Biosyst., 11, 178-189 .

Search for more literature for 3.4.23.B8

Application

Application	Comment	Organism
drug development	enzyme HTLV-1 PR enzyme is an attractive drug target for anti-cancer drug design and treatment, structure-based drug discovery, overview	Human T-cell leukemia virus type I

Inhibitors

Inhibitors	Comment	Organism	Structure
2-(4-tert-butylphenyl)-N-carbamoyl-N-[3-[([[(3,5-dichloro-4-oxopyridin-1(4H)-yl)methyl]sulfamoyl]carbonyl)amino]-3-[3-(hydroxyamino)-4-oxopyrrolidin-1-yl]propyl]acetamide	-	Human T-cell leukemia virus type I
additional information	inhibitor library screening, free energy calculation, molecular docking, and molecular dynamics simulations, molecular modelling using the crystal structure of HTLV-1 PR (PDB ID 2B7F), overview. Molecular recognition and interaction analysis. HIV protease drugs fail to inhibit HTLV-1 infections. The active site region is expanded in HTLV-1 protease, and the known HIV protease drugs cannot sustain the inhibitory profile against the HTLV-1 PR	Human T-cell leukemia virus type I
N-(3-[[(benzylsulfamoyl)carbonyl]amino]-1-cyclopentylpropyl)-N-carbamoyl-N2-hydroxy-N2-(hydroxymethyl)glycinamide	-	Human T-cell leukemia virus type I
purvalanol-A	shows interactions with both chain A Gly34 and chain B Asp32 and Gly34 amino acid residues of the wild-type enzyme. Purvalanol A shows week interactions with the mutant HTLV-1 PR	Human T-cell leukemia virus type I

Organism

Organism	UniProt	Comment	Textmining
Human T-cell leukemia virus type I	-	HTLV-1	-

Subunits

Subunits	Comment	Organism
homodimer	the two chains of HTLV-1 PR monomer are bound by non-bonded interactions with active site, at the interface between two monomers	Human T-cell leukemia virus type I

Synonyms

Synonyms	Comment	Organism
HTLV-1 PR	-	Human T-cell leukemia virus type I

General Information

General Information	Comment	Organism
additional information	the active sites are located between the two monomer chains comprising residues Arg10, Leu30, Asp32, Gly34, Ala35, Asp36, Met37, Val39, Leu56, Leu57, Ala59, Leu91, Trp98, and Ile100	Human T-cell leukemia virus type I
physiological function	the enzyme is required in the virus replication mechanism	Human T-cell leukemia virus type I

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Release 2023.1 (January 2023)