5QCP
Crystal structure of BACE complex with BMC018
Summary for 5QCP
Entry DOI | 10.2210/pdb5qcp/pdb |
Group deposition | Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044) |
Descriptor | Beta-secretase 1, (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (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 | 136056.13 |
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: 31974851DOI: 10.1007/s10822-020-00289-y PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.45 Å) |
Structure validation
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