2G94

Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.

Summary for 2G94

Entry DOI	10.2210/pdb2g94/pdb
Descriptor	Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE (3 entities in total)
Functional Keywords	beta secretase, alzheimer's disease, memapsin, bace, asp2, aspartic protease, drug design, protease inhibitor, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Membrane; Single-pass type I membrane protein: P56817
Total number of polymer chains	4
Total formula weight	175886.62
Authors	Hong, L.,Ghosh, A.,Tang, J. (deposition date: 2006-03-05, release date: 2006-04-25, Last modification date: 2023-08-30)
Primary citation	Ghosh, A.K.,Kumaragurubaran, N.,Hong, L.,Lei, H.,Hussain, K.A.,Liu, C.F.,Devasamudram, T.,Weerasena, V.,Turner, R.,Koelsch, G.,Bilcer, G.,Tang, J. Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors. J.Am.Chem.Soc., 128:5310-5311, 2006 Cited by PubMed: 16620080 DOI: 10.1021/ja058636j PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.86 Å)

Structure validation