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4FM8

Crystal Structure of BACE with Compound 12a

Summary for 4FM8
Entry DOI10.2210/pdb4fm8/pdb
DescriptorBeta-secretase 1, (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, ZINC ION, ... (5 entities in total)
Functional Keywordsaspartyl protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein: P56817
Total number of polymer chains1
Total formula weight45745.80
Authors
Vajdos, F.F.,Varghese, A.H. (deposition date: 2012-06-15, release date: 2012-10-03, Last modification date: 2013-06-19)
Primary citationBrodney, M.A.,Barreiro, G.,Ogilvie, K.,Hajos-Korcsok, E.,Murray, J.,Vajdos, F.,Ambroise, C.,Christoffersen, C.,Fisher, K.,Lanyon, L.,Liu, J.,Nolan, C.E.,Withka, J.M.,Borzilleri, K.A.,Efremov, I.,Oborski, C.E.,Varghese, A.,O'Neill, B.T.
Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55:9224-9239, 2012
Cited by
PubMed: 22984865
DOI: 10.1021/jm3009426
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.9 Å)
Structure validation

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