1ZMJ

Crystal Structure of the Catalytic Domain of Factor XI in complex with 4-(guanidinomethyl)-phenylboronic acid

Summary for 1ZMJ

Entry DOI	10.2210/pdb1zmj/pdb
Descriptor	Coagulation factor XI, SULFATE ION, (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE, ... (5 entities in total)
Functional Keywords	fxi, inhibitor, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Secreted: P03951
Total number of polymer chains	1
Total formula weight	27315.71
Authors	Lazarova, T.I.,Jin, L.,Rynkiewicz, M.J.,Gorga, J.C.,Bibbins, F.,Meyers, H.V.,Babine, R.E.,Strickler, J.E. (deposition date: 2005-05-10, release date: 2006-05-09, Last modification date: 2023-08-23)
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 Å)

Structure validation