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: 38164929DOI: 10.1021/acs.jmedchem.3c01439 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.84 Å) |
Structure validation
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