3KME

Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate 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	TNF-alpha-converting enzyme	polymer	270	30569.1	2	UniProt (P78536) Pfam (PF13688) In PDB	Homo sapiens (human)	ADAM 17, Disintegrin and metalloproteinase domain-containing protein 17, TNF-alpha convertase, Snake venom-like protease
2	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
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	ISOPROPYL ALCOHOL	non-polymer		60.1	1	Chemie (IPA)
5	B	(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide	non-polymer		374.5	1	Chemie (Z59)
6		water	water		18.0	299	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	5
	Total formula weight	980.9
All*	Total formula weight	62119.2

*Water molecules are not included.