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TitleStructure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Journal, issue, pagesChemmedchem, Vol. 16, Page 2786-2801, Year 2021
Publish dateNov 11, 2019 (structure data deposition date)
AuthorsWalter, I. / Adam, S. / Gentilini, M.V. / Kany, A.M. / Brengel, C. / Thomann, A. / Sparwasser, T. / Kohnke, J. / Hartmann, R.W.
External linksChemmedchem / PubMed:34010508
MethodsX-ray diffraction
Resolution1.49986889071 - 1.70001263917 Å
Structure data

PDB-6te7:
The structure of CYP121 in complex with inhibitor S2
Method: X-RAY DIFFRACTION / Resolution: 1.50001818022 Å

PDB-6tet:
The structure of CYP121 in complex with inhibitor L21
Method: X-RAY DIFFRACTION / Resolution: 1.49986889071 Å

PDB-6tev:
The structure of CYP121 in complex with inhibitor L44
Method: X-RAY DIFFRACTION / Resolution: 1.70001263917 Å

Chemicals

ChemComp-N55:
2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-HOH:
WATER

ChemComp-N5Z:
1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole

ChemComp-N5W:
1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / CYP121 / complex / inhibitor

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