2I47

Crystal structure of catalytic domain of TACE with inhibitor

Summary for 2I47

Entry DOI	10.2210/pdb2i47/pdb
Related	1BKC 2A8H
Related PRD ID	PRD_000919
Descriptor	ADAM 17, ZINC ION, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... (5 entities in total)
Functional Keywords	tace/adam-17, tace-inhibitor complex, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Membrane; Single-pass type I membrane protein: P78536
Total number of polymer chains	4
Total formula weight	132497.36
Authors	Xu, W.,Condon, J.S.,Lovering, F.E. (deposition date: 2006-08-21, release date: 2006-12-05, Last modification date: 2024-10-16)
Primary citation	Condon, J.S.,Joseph-McCarthy, D.,Levin, J.I.,Lombart, H.G.,Lovering, F.E.,Sun, L.,Wang, W.,Xu, W.,Zhang, Y. Identification of potent and selective TACE inhibitors via the S1 pocket. Bioorg.Med.Chem.Lett., 17:34-39, 2007 Cited by PubMed Abstract: By focusing on the P1 portion of the piperidine beta-sulfone ligands we identified a motif that induces selectivity and resulted in a series of TACE inhibitors that demonstrated excellent in vitro potency against isolated TACE enzyme and excellent selectivity over MMPs 1, 2, 9, 13, and 14. PubMed: 17064892 DOI: 10.1016/j.bmcl.2006.10.004 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.9 Å)

Structure validation