3E8R

Crystal structure of catalytic domain of TACE with hydroxamate 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 (A, B)	ADAM 17	polymer	271	30668.3	2	UniProt (P78536) Pfam (PF13574)	Homo sapiens (Human)	A disintegrin and metalloproteinase domain 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease
2	C, F (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, G (A, B)	(1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide	non-polymer		467.5	2	Chemie (615) PubChem (20748591) PubChem (24978491) PubChem (59978447) PubChem (60071252)
4	E (A)	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide	non-polymer		415.5	1	BIRD (PRD_000919) Chemie (INN) PubChem (1620) PubChem (24978492) PubChem (60097316) PubChem (444587) PubChem (10093303) PubChem (124303443) PubChem (134693925) PubChem (137349559) PubChem (139592919)
5	H (B)	CITRIC ACID	non-polymer		192.1	1	Chemie (CIT) PubChem (311)
6	I, J (A, B)	water	water		18.0	449	Chemie (HOH)

Sequence modifications

A, B: 215 - 477 (UniProt: P78536)

PDB	External Database	Details
Ala 266	Ser 266	engineered mutation
Gly 353	Val 353	engineered mutation
Gln 452	Asn 452	engineered mutation
Gly 478	-	expression tag
Ser 479	-	expression tag
His 480	-	expression tag
His 481	-	expression tag
His 482	-	expression tag
His 483	-	expression tag
His 484	-	expression tag
His 485	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	61336.5
Non-Polymers*	Number of molecules	6
	Total formula weight	1673.5
All*	Total formula weight	63010.0

*Water molecules are not included.