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Structure paper

TitleIdentification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development.
Journal, issue, pagesCell Chem Biol, Vol. 31, Page 743-759.e8, Year 2024
Publish dateNov 18, 2020 (structure data deposition date)
AuthorsWirjanata, G. / Lin, J. / Dziekan, J.M. / El Sahili, A. / Chung, Z. / Tjia, S. / Binte Zulkifli, N.E. / Boentoro, J. / Tham, R. / Jia, L.S. ...Wirjanata, G. / Lin, J. / Dziekan, J.M. / El Sahili, A. / Chung, Z. / Tjia, S. / Binte Zulkifli, N.E. / Boentoro, J. / Tham, R. / Jia, L.S. / Go, K.D. / Yu, H. / Partridge, A. / Olsen, D. / Prabhu, N. / Sobota, R.M. / Nordlund, P. / Lescar, J. / Bozdech, Z.
External linksCell Chem Biol / PubMed:38593807
MethodsX-ray diffraction
Resolution1.55 - 2.003 Å
Structure data

PDB-7di7:
Falcilysin in complex with chloroquine
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-7dia:
Falcilysin in complex with mefloquine
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7dij:
Falcilysin in complex with MK-4815
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8ho4:
Falcilysin in complex with MMV000848
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-8ho5:
Falcilysin in complex with MMV665806
Method: X-RAY DIFFRACTION / Resolution: 2.003 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-CLQ:
N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE / medication*YM

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-H8O:
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol

ChemComp-GOL:
GLYCEROL

ChemComp-YMZ:
Mefloquine / medication*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-H8F:
2-(aminomethyl)-3,5-ditert-butyl-phenol

ChemComp-XUH:
(2R)-1-(9H-carbazol-9-yl)-3-(cyclopentylamino)propan-2-ol

ChemComp-XUN:
(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • plasmodium falciparum 3d7 (eukaryote)
KeywordsPROTEIN BINDING/INHIBITOR / PROTEIN BINDING-inhibitor complex / HYDROLASE / Falcilysin / MMV000848 / Inhibitor / Complex / PROTEIN BINDING / MMV665806

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