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

Summary for 4FSE

• Entry DOI: 10.2210/pdb4fse/pdb
• Related: 4FSL
• Descriptor: Beta-secretase 1, N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide, IODIDE ION, ... (4 entities in total)
• Functional Keywords: alzheimer's disease, beta-secretase, memapsin 2, base, aspartic protease, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 4
• Total formula weight: 203881.58

Authors

Muckelbauer, J.K. (deposition date: 2012-06-27, release date: 2012-10-10, Last modification date: 2019-07-17)

• Primary citation: 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.; Acyl guanidine inhibitors of beta-secretase (BACE-1): optimization of a micromolar hit to a nanomolar lead via iterative solid- and solution-phase library synthesis; J.Med.Chem., 55:9208-9223, 2012; PubMed: 23030502; DOI: 10.1021/jm300931y

Experimental method

X-RAY DIFFRACTION (2.65 Å)