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Structure paper

TitleVirtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Journal, issue, pagesMolecules, Vol. 18, Page 5706-5722, Year 2013
Publish dateJan 23, 2013 (structure data deposition date)
AuthorsZou, Y. / Li, L. / Chen, W.Y. / Chen, T.T. / Ma, L. / Wang, X. / Xiong, B. / Xu, Y.C. / Shen, J.
External linksMolecules / PubMed:23681056
MethodsX-ray diffraction
Resolution1.6 - 2.636 Å
Structure data

PDB-4ivs:
Crystal structure of BACE1 with its inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.636 Å

PDB-4ivt:
Crystal structure of BACE1 with its inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-VSI:
N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide

ChemComp-HOH:
WATER

ChemComp-VTI:
N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide

ChemComp-SO4:
SULFATE ION

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

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