5LYL

Crystal structure of 1 in complex with tafCPB

Summary for 5LYL

Entry DOI	10.2210/pdb5lyl/pdb
Related	5LYI
Descriptor	Carboxypeptidase B, ZINC ION, (2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid, ... (4 entities in total)
Functional Keywords	tafinized carboxypeptidase b, hydrolase
Biological source	Sus scrofa (Pig)
Cellular location	Secreted : P09955
Total number of polymer chains	1
Total formula weight	35568.90
Authors	Schreuder, H.,Liesum, A.,Loenze, P. (deposition date: 2016-09-28, release date: 2016-10-26, Last modification date: 2024-11-20)
Primary citation	Halland, N.,Czech, J.,Czechtizky, W.,Evers, A.,Follmann, M.,Kohlmann, M.,Schreuder, H.A.,Kallus, C. Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa). J. Med. Chem., 59:9567-9573, 2016 Cited by PubMed Abstract: Previously disclosed TAFIa inhibitors having a urea zinc-binding motif were used as the starting point for the development of a novel class of highly potent inhibitors having a sulfamide zinc-binding motif. High-resolution X-ray cocrystal structures were used to optimize the structures and reveal a highly unusual sulfamide configuration. A selected sulfamide was profiled in vitro and in vivo and displayed a promising ADMET profile. PubMed: 27749053 DOI: 10.1021/acs.jmedchem.6b01276 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.83 Å)

Structure validation