2I47

Crystal structure of catalytic domain of TACE with 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)	TACE, A disintegrin and metalloproteinase domain 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease, CD156b antigen
2	A, B, C, D	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	A, B	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide	non-polymer		415.5	2	BIRD (PRD_000919) Chemie (INN)
4	C, D	4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE	non-polymer		525.6	2	Chemie (KGY)
5		water	water		18.0	716	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	engineered mutation
Ser 493	-	cloning artifact
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	2143.9
All*	Total formula weight	132497.4

*Water molecules are not included.