4WXI

FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide

Summary for 4WXI

• Entry DOI: 10.2210/pdb4wxi/pdb
• Descriptor: COAGULATION FACTOR XI, LIGHT CHAIN, trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide, SULFATE ION, ... (5 entities in total)
• Functional Keywords: hydrolase, serine protease, blood coagulation factor, protein inhibitor complex, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 28385.20

Authors

Wei, A. (deposition date: 2014-11-13, release date: 2015-01-28, Last modification date: 2018-08-29)

Primary citation

Corte, J.R.,Fang, T.,Hangeland, J.J.,Friends, T.J.,Rendina, A.R.,Luettgen, J.M.,Bozarth, J.M.,Barbera, F.A.,Rossi, K.A.,Wei, A.,Ramamurthy, V.,Morin, P.E.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L.
Pyridine and pyridinone-based factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 25:925-930, 2015

PubMed Abstract: The structure-activity relationships (SAR) of six-membered ring replacements for the imidazole ring scaffold is described. This work led to the discovery of the potent and selective pyridine (S)-23 and pyridinone (±)-24 factor XIa inhibitors. SAR and X-ray crystal structure data highlight the key differences between imidazole and six-membered ring analogs.

PubMed: 25592713
DOI: 10.1016/j.bmcl.2014.12.050

Experimental method

X-RAY DIFFRACTION (2.6 Å)