2OI0

Crystal structure analysis 0f the TNF-a Coverting Enzyme (TACE) in complexed with Aryl-sulfonamide

Summary for 2OI0

Entry DOI	10.2210/pdb2oi0/pdb
Descriptor	TNF- a Converting Enzyme (TACE), ZINC ION, (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL, ... (4 entities in total)
Functional Keywords	tnf-a coverting enzyme, aryl-sulfonamide, tace inhibitors, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Membrane; Single-pass type I membrane protein: P78536
Total number of polymer chains	1
Total formula weight	30413.49
Authors	Wei, Y.,Rao, G.B.,Bandarage, U.K. (deposition date: 2007-01-10, release date: 2007-11-27, Last modification date: 2024-11-20)
Primary citation	Govinda Rao, B.,Bandarage, U.K.,Wang, T.,Come, J.H.,Perola, E.,Wei, Y.,Tian, S.K.,Saunders, J.O. Novel thiol-based TACE inhibitors: rational design, synthesis, and SAR of thiol-containing aryl sulfonamides Bioorg.Med.Chem.Lett., 17:2250-2253, 2007 Cited by PubMed Abstract: A series of potent thiol-containing aryl sulfonamide TACE inhibitors was designed and synthesized. The SAR and MMP selectivity of the series were investigated. In particular, compound 4b has shown excellent in vitro potency against the isolated TACE enzyme and good selectivity over MMP-2, -7, -8, -9, and -13. The X-ray structure of 4b bound to TACE was obtained. PubMed: 17289381 DOI: 10.1016/j.bmcl.2007.01.064 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation