8PF4

Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium

Summary for 8PF4

Entry DOI	10.2210/pdb8pf4/pdb
Related	8PF3
Descriptor	Trypanothione reductase, FLAVIN-ADENINE DINUCLEOTIDE, ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, ... (7 entities in total)
Functional Keywords	oxidoreductase activity, nucleotide binding, flavoenzyme, inhibitor binding, oxidoreductase
Biological source	Trypanosoma brucei
Total number of polymer chains	4
Total formula weight	223519.78
Authors	Exertier, C.,Ilari, A.,Fiorillo, A.,Antonelli, L. (deposition date: 2023-06-15, release date: 2024-04-03)
Primary citation	Exertier, C.,Salerno, A.,Antonelli, L.,Fiorillo, A.,Ocello, R.,Seghetti, F.,Caciolla, J.,Uliassi, E.,Masetti, M.,Fiorentino, E.,Orsini, S.,Di Muccio, T.,Ilari, A.,Bolognesi, M.L. Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem., 67:402-419, 2024 Cited by PubMed: 38164929 DOI: 10.1021/acs.jmedchem.3c01439 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.84 Å)

Structure validation