5Q0F

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

Summary for 5Q0F

• Entry DOI: 10.2210/pdb5q0f/pdb
• Group deposition: FXIa (G_1002032)
• Descriptor: Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-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, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human); More
• Cellular location: Secreted: P03951
• Total number of polymer chains: 2
• Total formula weight: 31298.75

Authors

Sheriff, S. (deposition date: 2017-05-01, release date: 2017-07-12, Last modification date: 2018-02-21)

• Primary citation: Corte, J.R.,Yang, W.,Fang, T.,Wang, Y.,Osuna, H.,Lai, A.,Ewing, W.R.,Rossi, K.A.,Myers, J.E.,Sheriff, S.,Lou, Z.,Zheng, J.J.,Harper, T.W.,Bozarth, J.M.,Wu, Y.,Luettgen, J.M.,Seiffert, D.A.,Quan, M.L.,Wexler, R.R.,Lam, P.Y.S.; Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.; Bioorg. Med. Chem. Lett., 27:3833-3839, 2017; PubMed: 28687203; DOI: 10.1016/j.bmcl.2017.06.058

Experimental method

X-RAY DIFFRACTION (2.12 Å)