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Author
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IF

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Structure paper

TitleFlexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Journal, issue, pagesActa Crystallogr. ,Sect. D, Vol. 68, Page 13-25, Year 2012
Publish dateSep 8, 2011 (structure data deposition date)
AuthorsXu, Y.C. / Li, M.J. / Greenblatt, H. / Chen, W.Y. / Paz, A. / Dym, O. / Peleg, Y. / Chen, T.T. / Shen, X. / He, J.H. ...Xu, Y.C. / Li, M.J. / Greenblatt, H. / Chen, W.Y. / Paz, A. / Dym, O. / Peleg, Y. / Chen, T.T. / Shen, X. / He, J.H. / Jiang, H.L. / Silman, I. / Sussman, J.L.
External linksActa Crystallogr. ,Sect. D / PubMed:22194329
MethodsX-ray diffraction
Resolution1.6 - 2.55 Å
Structure data

PDB-3tpj:
APO structure of BACE1
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-3tpl:
APO Structure of BACE1
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3tpp:
Crystal structure of BACE1 complexed with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3tpr:
Crystal structure of BACE1 complexed with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-URE:
UREA

ChemComp-HOH:
WATER

ChemComp-5HA:
N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PROTEASE / MEMAPSIN 2 / BACE1 / Beta-secretase 1 / HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex

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