5QQO

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

Summary for 5QQO

• Entry DOI: 10.2210/pdb5qqo/pdb
• Group deposition: FXIa (G_1002075)
• Descriptor: Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate, ... (6 entities in total)
• Functional Keywords: hydrolase, serine protease, blood coagulation factor, protein inhibitor complex
• Biological source: Homo sapiens (Human); More
• Total number of polymer chains: 2
• Total formula weight: 31150.64

Authors

Sheriff, S. (deposition date: 2019-05-20, release date: 2019-09-18, Last modification date: 2021-05-12)

• Primary citation: Clark, C.G.,Rossi, K.A.,Corte, J.R.,Fang, T.,Smallheer, J.M.,De Lucca, I.,Nirschl, D.S.,Orwat, M.J.,Pinto, D.J.P.,Hu, Z.,Wang, Y.,Yang, W.,Jeon, Y.,Ewing, W.R.,Myers Jr., J.E.,Sheriff, S.,Lou, Z.,Bozarth, J.M.,Wu, Y.,Rendina, A.,Harper, T.,Zheng, J.,Xin, B.,Xiang, Q.,Luettgen, J.M.,Seiffert, D.A.,Wexler, R.R.,Lam, P.Y.S.; Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.; Bioorg.Med.Chem.Lett., 29:126604-126604, 2019; PubMed: 31445854; DOI: 10.1016/j.bmcl.2019.08.008

Experimental method

X-RAY DIFFRACTION (2 Å)