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Structure paper

TitleMiconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Year 2023
Publish dateJul 22, 2021 (structure data deposition date)
AuthorsSharma, V. / Madia, V.N. / Tudino, V. / Nguyen, J.V. / Debnath, A. / Messore, A. / Ialongo, D. / Patacchini, E. / Palenca, I. / Basili Franzin, S. ...Sharma, V. / Madia, V.N. / Tudino, V. / Nguyen, J.V. / Debnath, A. / Messore, A. / Ialongo, D. / Patacchini, E. / Palenca, I. / Basili Franzin, S. / Seguella, L. / Esposito, G. / Petrucci, R. / Di Matteo, P. / Bortolami, M. / Saccoliti, F. / Di Santo, R. / Scipione, L. / Costi, R. / Podust, L.M.
External linksJ. Med. Chem. / PubMed:38085955
MethodsX-ray diffraction
Resolution1.76 - 2.1 Å
Structure data

PDB-7rkr:
Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-7rkt:
Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7rkw:
Naegleria fowleri CYP51(NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-L49:
(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-5UR:
(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

ChemComp-GOL:
GLYCEROL

ChemComp-5TV:
(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate

Source
  • naegleria fowleri (brain-eating amoeba)
KeywordsOXIDOREDUCTASE / ergosterol biosynthesis / Azole inhibitors

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