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Structure paper

TitleAminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Journal, issue, pagesBioorg. Chem., Vol. 98, Page 103750-103750, Year 2020
Publish dateJul 22, 2019 (structure data deposition date)
AuthorsSalomon, E. / Schmitt, M. / Mouray, E. / McEwen, A.G. / Bounaadja, L. / Torchy, M. / Poussin-Courmontagne, P. / Alavi, S. / Tarnus, C. / Cavarelli, J. ...Salomon, E. / Schmitt, M. / Mouray, E. / McEwen, A.G. / Bounaadja, L. / Torchy, M. / Poussin-Courmontagne, P. / Alavi, S. / Tarnus, C. / Cavarelli, J. / Florent, I. / Albrecht, S.
External linksBioorg. Chem. / PubMed:32182520
MethodsX-ray diffraction
Resolution1.33 - 1.54 Å
Structure data

PDB-6sbq:
The crystal structure of PfA-M1 in complex with 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-6sbr:
The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-7ML:
[(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-MLI:
MALONATE ION

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-L5E:
[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

ChemComp-B3P:
2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

Source
  • plasmodium falciparum (isolate 3d7) (eukaryote)
KeywordsHYDROLASE / M1 AMINOPEPTIDASE

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