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Structure paper

TitleProfiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 7598-7616, Year 2016
Publish dateApr 15, 2016 (structure data deposition date)
AuthorsBorsari, C. / Luciani, R. / Pozzi, C. / Poehner, I. / Henrich, S. / Trande, M. / Cordeiro-da-Silva, A. / Santarem, N. / Baptista, C. / Tait, A. ...Borsari, C. / Luciani, R. / Pozzi, C. / Poehner, I. / Henrich, S. / Trande, M. / Cordeiro-da-Silva, A. / Santarem, N. / Baptista, C. / Tait, A. / Di Pisa, F. / Dello Iacono, L. / Landi, G. / Gul, S. / Wolf, M. / Kuzikov, M. / Ellinger, B. / Reinshagen, J. / Witt, G. / Gribbon, P. / Kohler, M. / Keminer, O. / Behrens, B. / Costantino, L. / Tejera Nevado, P. / Bifeld, E. / Eick, J. / Clos, J. / Torrado, J. / Jimenez-Anton, M.D. / Corral, M.J. / Alunda, J.M. / Pellati, F. / Wade, R.C. / Ferrari, S. / Mangani, S. / Costi, M.P.
External linksJ. Med. Chem. / PubMed:27411733
MethodsX-ray diffraction
Resolution1.38 - 1.78 Å
Structure data

PDB-5jcj:
Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7)
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5jcx:
Trypanosoma brucei PTR1 in complex with inhibitor NP-29
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5jdc:
Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin)
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5jdi:
Trypanosoma brucei PTR1 in complex with cofactor and inhibitor NMT-H024 (compound 2)
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-ACT:
ACETATE ION

ChemComp-6JM:
2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one

ChemComp-HOH:
WATER

ChemComp-CC6:
3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one

ChemComp-GOL:
GLYCEROL

ChemComp-6JP:
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

ChemComp-6JO:
3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one

Source
  • trypanosoma brucei brucei (eukaryote)
KeywordsOXIDOREDUCTASE / Trypanosoma brucei / pteridine reductase / oxydoreductase / inhibitor

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