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Structure paper

TitleSynthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 4677-4696, Year 2021
Publish dateNov 24, 2020 (structure data deposition date)
AuthorsRueeger, H. / Lueoend, R. / Machauer, R. / Veenstra, S.J. / Holzer, P. / Hurth, K. / Voegtle, M. / Frederiksen, M. / Rondeau, J.M. / Tintelnot-Blomley, M. ...Rueeger, H. / Lueoend, R. / Machauer, R. / Veenstra, S.J. / Holzer, P. / Hurth, K. / Voegtle, M. / Frederiksen, M. / Rondeau, J.M. / Tintelnot-Blomley, M. / Jacobson, L.H. / Staufenbiel, M. / Laue, G. / Neumann, U.
External linksJ. Med. Chem. / PubMed:33844524
MethodsX-ray diffraction
Resolution1.62 - 1.94 Å
Structure data

PDB-7b1e:
BACE1 IN COMPLEX WITH compound 3 (NB-641)
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-7b1p:
Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854)
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-7b1q:
Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54)
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

Chemicals

ChemComp-SKW:
~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-SL8:
~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

ChemComp-SLK:
~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Beta-secretase; BACE1; memapsin2; Aspartic acid proteinase; alzheimer's disease; enzyme inhibitor complex; Structure-based drug design / Beta-secretase; BACE1; memapsin2; Aspartic proteinase; alzheimer's disease; enzyme-inhibitor complex; Structure-based drug design / Beta-secretase; BACE1; memaosin2; aspartic acid proteinase; alzheimer's disease; enzyme-inhibitor complex; Structure-based drug design

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