6DMI
A multiconformer ligand model of 5T5 bound to BACE-1
Summary for 6DMI
Entry DOI | 10.2210/pdb6dmi/pdb |
Descriptor | Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ... (5 entities in total) |
Functional Keywords | inhibitor, complex, multiconformer model, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 43943.81 |
Authors | Hudson, B.M.,van Zundert, G.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. (deposition date: 2018-06-05, release date: 2018-12-19, Last modification date: 2024-05-01) |
Primary citation | van Zundert, G.C.P.,Hudson, B.M.,de Oliveira, S.H.P.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61:11183-11198, 2018 Cited by PubMed: 30457858DOI: 10.1021/acs.jmedchem.8b01292 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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