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TitleDesign, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 2432-2438, Year 2017
Publish dateFeb 28, 2017 (structure data deposition date)
AuthorsGhosh, A.K. / Brindisi, M. / Yen, Y.C. / Cardenas, E.L. / Ella-Menye, J.R. / Kumaragurubaran, N. / Huang, X. / Tang, J. / Mesecar, A.D.
External linksBioorg. Med. Chem. Lett. / PubMed:28427814
MethodsX-ray diffraction
Resolution2.155 Å
Structure data

PDB-5v0n:
BACE1 in complex with inhibitor 5g
Method: X-RAY DIFFRACTION / Resolution: 2.155 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-8W4:
N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide

ChemComp-URE:
UREA

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE inhibitor / BACE1-inhibitor complex / Memapsin 2 / HYDROLASE-HYDROLASE inhibitor complex

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