6C0S

Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate

Summary for 6C0S

• Entry DOI: 10.2210/pdb6c0s/pdb
• Descriptor: Coagulation factor XI, methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate, SULFATE ION, ... (5 entities in total)
• Functional Keywords: hydrolase-hydrolase inhibitor complex, serine protease, blood coagulation factor, protein inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Secreted: P03951
• Total number of polymer chains: 1
• Total formula weight: 29105.76

Authors

Sheriff, S. (deposition date: 2018-01-02, release date: 2018-03-07, Last modification date: 2024-10-23)

Primary citation

Hu, Z.,Wang, C.,Han, W.,Rossi, K.A.,Bozarth, J.M.,Wu, Y.,Sheriff, S.,Myers, J.E.,Luettgen, J.M.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L.
Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 28:987-992, 2018

PubMed Abstract: Pyridazine and pyridazinone derivatives were designed and synthesized as coagulation factor XIa inhibitors. Potent and selective inhibitors with single digit nanomolar affinity for factor XIa were discovered. Selected inhibitors demonstrated moderate oral bioavailability.

PubMed: 29501396
DOI: 10.1016/j.bmcl.2018.02.049

Experimental method

X-RAY DIFFRACTION (2.35 Å)