5QTU

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

Summary for 5QTU

• Entry DOI: 10.2210/pdb5qtu/pdb
• Group deposition: FXIa (G_1002107)
• Descriptor: Coagulation factor XI, methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ... (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
• Total number of polymer chains: 2
• Total formula weight: 31019.49

Authors

Sheriff, S. (deposition date: 2019-10-16, release date: 2019-12-25, Last modification date: 2021-05-12)

• Primary citation: Corte, J.R.,Pinto, D.J.P.,Fang, T.,Osuna, H.,Yang, W.,Wang, Y.,Lai, A.,Clark, C.,Sun, J.H.,Rampulla, R.A.,Mathur, A.,Kaspady, M.,Neithnadka, P.R.,Li, Y.X.,Rossi, K.A.,Myers, J.E.,Sheriff, S.,Lou, Z.,Harper, T.W.,Huang, C.S.,Zheng, J.J.,Bozarth, J.M.,Wu, Y.,Wong, P.C.,Crain, E.,Seiffert, D.A.,Luettgen, J.M.,Lam, P.,Wexler, R.R.,Ewing, W.R.; Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.; J.Med.Chem., 63:784-803, 2019; PubMed: 31833761; DOI: 10.1021/acs.jmedchem.9b01768

Experimental method

X-RAY DIFFRACTION (2.53 Å)