1ZLR

Factor XI catalytic domain complexed with 2-guanidino-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl nicotinate

Summary for 1ZLR

Entry DOI	10.2210/pdb1zlr/pdb
Related	1ZHR
Descriptor	Coagulation factor XI, SULFATE ION, (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE, ... (5 entities in total)
Functional Keywords	serine protease, boron, covalent inhibitor, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Secreted: P03951
Total number of polymer chains	1
Total formula weight	27417.71
Authors	Lazarova, T.I.,Jin, L.,Rynkiewicz, M.,Gorga, J.C.,Bibbins, F.,Meyers, H.V.,Babine, R.,Strickler, J. (deposition date: 2005-05-09, release date: 2006-05-09, Last modification date: 2024-11-06)
Primary citation	Lazarova, T.I.,Jin, L.,Rynkiewicz, M.,Gorga, J.C.,Bibbins, F.,Meyers, H.V.,Babine, R.,Strickler, J. Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 16:5022-5027, 2006 Cited by PubMed Abstract: A series of functionalized aryl boronic acids were synthesized and evaluated as potential inhibitors of factor XIa. Crystal structures of the protein-inhibitor complexes led to the design and synthesis of second generation compounds showing single digit micromolar inhibition against FXIa and selectivity against thrombin, trypsin, and FXa. PubMed: 16876411 DOI: 10.1016/j.bmcl.2006.07.043 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.5 Å)

Structure validation