5KQF

(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1

Summary for 5KQF

• Entry DOI: 10.2210/pdb5kqf/pdb
• Related: 5KR8
• Descriptor: Beta-secretase 1, (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (3 entities in total)
• Functional Keywords: bace-1, small molecule inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 1
• Total formula weight: 50540.85

Authors

Lewis, H.A.,Wu, Y.J.,Rajamani, R.,Thompson, L.A. (deposition date: 2016-07-06, release date: 2016-09-07, Last modification date: 2016-10-05)

• Primary citation: Wu, Y.J.,Guernon, J.,Shi, J.,Marcin, L.,Higgins, M.,Rajamani, R.,Muckelbauer, J.,Lewis, H.,Chang, C.,Camac, D.,Toyn, J.H.,Ahlijanian, M.K.,Albright, C.F.,Macor, J.E.,Thompson, L.A.; Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.; J.Med.Chem., 59:8593-8600, 2016; PubMed: 27559936; DOI: 10.1021/acs.jmedchem.6b01012

Experimental method

X-RAY DIFFRACTION (1.98 Å)