3G42

Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	ADAM 17	polymer	288	32588.4	4	UniProt (P78536) Pfam (PF13688) In PDB	Homo sapiens (human)	A disintegrin and metalloproteinase domain 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease
2	A, B, C, D	N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan	non-polymer		426.5	4	Chemie (792)
3	A, B, C, D	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4		water	water		18.0	439	Chemie (HOH)

Sequence modifications

A, B, C, D: 212 - 492 (UniProt: P78536)

PDB	External Database	Details
Ala 266	Ser 266	engineered mutation
Gln 452	Asn 452	acetylation
Ser 493	-	expression tag
His 494	-	expression tag
His 495	-	expression tag
His 496	-	expression tag
His 497	-	expression tag
His 498	-	expression tag
His 499	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	130353.5
Non-Polymers*	Number of molecules	8
	Total formula weight	1967.6
All*	Total formula weight	132321.1

*Water molecules are not included.