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Structure paper

TitleCrystallographic Fragment Sreening of an Entire Library
Journal, issue, pagesTo Be Published
Publish dateFeb 10, 2015 (structure data deposition date)
AuthorsEhrmann, F.R. / Heine, A. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.116 - 1.47 Å
Structure data

PDB-4y3a:
Endothiapepsin in complex with fragment 181
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-4y3h:
Endothiapepsin in complex with fragment 189
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-4y3l:
Endothiapepsin in complex with fragment 205
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-4y3t:
Endothiapepsin in complex with fragment 207
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-4y58:
Endothiapepsin in complex with fragment 260
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-4y5a:
Endothiapepsin in complex with fragment 206
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-4y5b:
Endothiapepsin in complex with fragment 261
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-4y5c:
Endothiapepsin in complex with fragment 267
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-4y5e:
Endothiapepsin in complex with fragment 268
Method: X-RAY DIFFRACTION / Resolution: 1.116 Å

PDB-4y5g:
Endothiapepsin in complex with fragment 272
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-4y5k:
Endothiapepsin in complex with fragment 274
Method: X-RAY DIFFRACTION / Resolution: 1.439 Å

Chemicals

ChemComp-ACT:
ACETATE ION / Acetate

ChemComp-GOL:
GLYCEROL / Glycerol

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

ChemComp-45O:
6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-HOH:
WATER / Water

ChemComp-45X:
2-(pyridin-3-yl)ethanamine

ChemComp-TP5:
THIOPHENE-3-CARBOXIMIDAMIDE

ChemComp-46J:
(3R)-piperidin-3-yl(piperidin-1-yl)methanone

ChemComp-46H:
(3S)-piperidin-3-yl(piperidin-1-yl)methanone

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM / Polyethylene glycol

ChemComp-47L:
N-[(2R)-tetrahydrofuran-2-ylmethyl]cyclohexanecarboxamide

ChemComp-47M:
1-[5-(trifluoromethyl)furan-2-yl]methanamine

ChemComp-47P:
2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one

ChemComp-47V:
2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide

ChemComp-47T:
(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide

ChemComp-47U:
N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide

ChemComp-489:
(1S)-2-amino-1-(4-fluorophenyl)ethanol

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE / fragment screening / aspartic protease / inhibition

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