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Structure paper

TitleAcyl guanidine inhibitors of beta-secretase (BACE-1): optimization of a micromolar hit to a nanomolar lead via iterative solid- and solution-phase library synthesis
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 9208-9223, Year 2012
Publish dateJun 27, 2012 (structure data deposition date)
AuthorsGerritz, S.W. / Zhai, W. / Shi, S. / Zhu, S. / Toyn, J.H. / Meredith, J.E. / Iben, L.G. / Burton, C.R. / Albright, C.F. / Good, A.C. ...Gerritz, S.W. / Zhai, W. / Shi, S. / Zhu, S. / Toyn, J.H. / Meredith, J.E. / Iben, L.G. / Burton, C.R. / Albright, C.F. / Good, A.C. / Tebben, A.J. / Muckelbauer, J.K. / Camac, D.M. / Metzler, W. / Cook, L.S. / Padmanabha, R. / Lentz, K.A. / Sofia, M.J. / Poss, M.A. / Macor, J.E. / Thompson, L.A.
External linksJ. Med. Chem. / PubMed:23030502
MethodsX-ray diffraction
Resolution2.5 - 2.65 Å
Structure data

PDB-4fse:
crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-4fsl:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-0VA:
N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

ChemComp-0VB:
N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / ALZHEIMER'S DISEASE / BETA-SECRETASE / MEMAPSIN 2 / BASE / ASPARTIC PROTEASE / HYDROLASE-INHIBITOR complex

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