5WBR

Structure of human Ketohexokinase complexed with hits from fragment screening

Summary for 5WBR

• Entry DOI: 10.2210/pdb5wbr/pdb
• Descriptor: Ketohexokinase, 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, SULFATE ION, ... (6 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: 69744.58

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; PubMed: 28853885; DOI: 10.1021/acs.jmedchem.7b00947

Experimental method

X-RAY DIFFRACTION (2.58 Å)