3O64

Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	TACE	polymer	270	30569.1	2	UniProt (P78536) Pfam (PF13574) In PDB	Homo sapiens (human)	ADAM 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease, Disintegrin and metalloproteinase domain-containing protein 17
2	A, B	ISOPROPYL ALCOHOL	non-polymer		60.1	5	Chemie (IPA)
3	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	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
6	B	(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide	non-polymer		562.7	1	Chemie (786)
7		water	water		18.0	288	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	10
	Total formula weight	1449.6
All*	Total formula weight	62587.8

*Water molecules are not included.