3L0T

Crystal structure of catalytic domain of TACE with hydantoin 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)	Disintegrin and metalloproteinase domain-containing protein 17	polymer	270	30569.1	2	UniProt (P78536) Pfam (PF13688)	Homo sapiens (human)	ADAM 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 (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)
4	E, H (A, B)	ISOPROPYL ALCOHOL	non-polymer		60.1	2	Chemie (IPA)
5	G (B)	N-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide	non-polymer		233.2	1	Chemie (Z94)
6	I, J (A, B)	water	water		18.0	255	Chemie (HOH)

Sequence modifications

A, B: 215 - 476 (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 477	-	expression tag
Ser 478	-	expression tag
His 479	-	expression tag
His 480	-	expression tag
His 481	-	expression tag
His 482	-	expression tag
His 483	-	expression tag
His 484	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	61138.3
Non-Polymers*	Number of molecules	6
	Total formula weight	899.8
All*	Total formula weight	62038.0

*Water molecules are not included.