5QD8

Crystal structure of BACE complex with BMC003

Summary for 5QD8

Entry DOI	10.2210/pdb5qd8/pdb
Group deposition	Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
Descriptor	Beta-secretase 1, (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione (3 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	136005.43
Authors	Ostermann, N.,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 (2.45 Å)

Structure validation