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.,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: 2019-04-24)
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: 30457858 DOI: 10.1021/acs.jmedchem.8b01292 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.9 Å)

Structure validation