5WBQ
Structure of human Ketohexokinase complexed with hits from fragment screening
Summary for 5WBQ
Entry DOI | 10.2210/pdb5wbq/pdb |
Descriptor | Ketohexokinase, 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, SULFATE ION, ... (5 entities in total) |
Functional Keywords | ketohexokinase, fragment-based drug discovery, sbdd, transferase |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 2 |
Total formula weight | 69057.41 |
Authors | Pandit, J. (deposition date: 2017-06-29, release date: 2017-09-13, Last modification date: 2023-10-04) |
Primary citation | Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V. Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60:7835-7849, 2017 Cited by PubMed: 28853885DOI: 10.1021/acs.jmedchem.7b00947 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.4 Å) |
Structure validation
Download full validation report