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Structure paper

TitleHydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 622-640, Year 2019
Publish dateAug 2, 2018 (structure data deposition date)
AuthorsVinh, N.B. / Drinkwater, N. / Malcolm, T.R. / Kassiou, M. / Lucantoni, L. / Grin, P.M. / Butler, G.S. / Duffy, S. / Overall, C.M. / Avery, V.M. ...Vinh, N.B. / Drinkwater, N. / Malcolm, T.R. / Kassiou, M. / Lucantoni, L. / Grin, P.M. / Butler, G.S. / Duffy, S. / Overall, C.M. / Avery, V.M. / Scammells, P.J. / McGowan, S.
External linksJ. Med. Chem. / PubMed:30537832
MethodsX-ray diffraction
Resolution1.35 - 2.3 Å
Structure data

PDB-6ea1:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6da) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.815 Å

PDB-6ea2:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6h) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-6eaa:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6i) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-6eab:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6j) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6ee2:
X-ray crystal structure of Pf-M17 in complex with inhibitor 6i and regulatory zinc ion
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6ee3:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6k) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-6ee4:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6m) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-6ee6:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6o) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6eed:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6p) and catalytic zinc ion
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6eee:
X-ray crystal structure of Pf-M17 in complex with inhibitor (6k) and regulatory zinc ion
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-J0Y:
(2R)-2,3,3,3-tetrafluoro-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-J1G:
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide

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

ChemComp-J1V:
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-J2D:
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide

ChemComp-CO3:
CARBONATE ION

ChemComp-SO4:
SULFATE ION

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-J4V:
(1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide

ChemComp-J4S:
(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide

ChemComp-J4P:
(2R)-2-[(cyclopentylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide

ChemComp-J6A:
(2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

Source
  • plasmodium falciparum (isolate fcb1 / columbia) (eukaryote)
  • plasmodium falciparum nf135/5.c10 (eukaryote)
  • plasmodium falciparum (isolate hb3) (eukaryote)
Keywordshydrolase/hydrolase inhibitor / M1 ALANYL-AMINOPEPTIDASE / PROTEASE / INHIBITOR / HYDROXAMIC ACID / HYDROLASE / hydrolase-hydrolase inhibitor complex / M17 LEUCYL-AMINOPEPTIDASE

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