3LEA

Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-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)	2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium	non-polymer		427.4	2	Chemie (Z93)
3	D, G (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	E (B)	ISOPROPYL ALCOHOL	non-polymer		60.1	1	Chemie (IPA)
5	H, I (A, B)	water	water		18.0	431	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	1045.8
All*	Total formula weight	62184.0

*Water molecules are not included.