5QD4

Crystal structure of BACE complex with BMC023

Summary for 5QD4

• Entry DOI: 10.2210/pdb5qd4/pdb
• Group deposition: Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
• Descriptor: Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER (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: 136353.79

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; PubMed: 31974851; DOI: 10.1007/s10822-020-00289-y

Experimental method

X-RAY DIFFRACTION (2.112 Å)