3LGP

Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based 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	Disintegrin and metalloproteinase domain-containing protein 17	polymer	270	30569.1	2	UniProt (P78536) Pfam (PF13688) In PDB	Homo sapiens (human)	ADAM 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease
2	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	A, B	(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide	non-polymer		607.0	2	Chemie (50X)
4		water	water		18.0	216	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	4
	Total formula weight	1344.9
All*	Total formula weight	62483.2

*Water molecules are not included.