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TitlePreparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Journal, issue, pagesBioorg. Med. Chem., Vol. 28, Page 115194-115194, Year 2020
Publish dateNov 4, 2019 (structure data deposition date)
AuthorsWinneroski, L.L. / Erickson, J.A. / Green, S.J. / Lopez, J.E. / Stout, S.L. / Porter, W.J. / Timm, D.E. / Audia, J.E. / Barberis, M. / Beck, J.P. ...Winneroski, L.L. / Erickson, J.A. / Green, S.J. / Lopez, J.E. / Stout, S.L. / Porter, W.J. / Timm, D.E. / Audia, J.E. / Barberis, M. / Beck, J.P. / Boggs, L.N. / Borders, A.R. / Boyer, R.D. / Brier, R.A. / Hembre, E.J. / Hendle, J. / Garcia-Losada, P. / Minguez, J.M. / Mathes, B.M. / May, P.C. / Monk, S.A. / Rankovic, Z. / Shi, Y. / Watson, B.M. / Yang, Z. / Mergott, D.J.
External linksBioorg. Med. Chem. / PubMed:31786008
MethodsX-ray diffraction
Resolution1.29 - 1.71 Å
Structure data

PDB-6uvp:
BACE-1 in complex with compound #3
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-6uvv:
BACE-1 in complex with compound #17
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-6uvy:
BACE-1 in complex with compound #18
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-6uwp:
BACE-1 in complex with compound #32
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-6uwv:
BACE-1 in complex with compound #34
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

Chemicals

ChemComp-QJJ:
N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide

ChemComp-QJM:
N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-QJV:
(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide

ChemComp-QJP:
(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide

ChemComp-QKA:
(1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide

ChemComp-QK7:
(4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / protease / inhibitor / complex / HYDROLASE / HYDROLASE-INHIBITOR complex

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