5QCU
Crystal structure of BACE complex with BMC022
Summary for 5QCU
Entry DOI | 10.2210/pdb5qcu/pdb |
Group deposition | Crystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044) |
Descriptor | Beta-secretase 1, (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide (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 | 135816.07 |
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 (1.951 Å) |
Structure validation
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