5QDD

Crystal structure of BACE complex with BMC020 hydrolyzed

Summary for 5QDD

Entry DOI	10.2210/pdb5qdd/pdb
Group deposition	Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
Descriptor	Beta-secretase 1, GLYCEROL, (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide, ... (4 entities in total)
Functional Keywords	hydroloase, d3r, bace, ligand docking, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	3
Total formula weight	135869.92
Authors	Rondeau, J.M.,Shao, C.,Yang, H.,Burley, S.K. (deposition date: 2017-12-01, release date: 2020-06-03, Last modification date: 2021-02-10)
Primary citation	Parks, C.D.,Gaieb, Z.,Chiu, M.,Yang, H.,Shao, C.,Walters, W.P.,Jansen, J.M.,McGaughey, G.,Lewis, R.A.,Bembenek, S.D.,Ameriks, M.K.,Mirzadegan, T.,Burley, S.K.,Amaro, R.E.,Gilson, M.K. D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34:99-119, 2020 Cited by PubMed: 31974851 DOI: 10.1007/s10822-020-00289-y PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation