3CM7

Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	C, A, B, D	Baculoviral IAP repeat-containing protein 4	polymer	130	14675.3	4	UniProt (P98170) Pfam (PF00653) In PDB	Homo sapiens (Human)	E3 ubiquitin-protein ligase XIAP, Inhibitor of apoptosis protein 3, X-linked inhibitor of apoptosis protein, X-linked IAP, IAP-like protein, HILP
2	C, A, B, D	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	C, A, B, D	(3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide	non-polymer		492.6	6	Chemie (X22)
4		water	water		18.0	17	Chemie (HOH)

Sequence modifications

C, A, B, D: 241 - 356 (UniProt: P98170)

PDB	External Database	Details
Met 227	-	expression tag
Ala 228	-	expression tag
Ser 229	-	expression tag
Met 230	-	expression tag
Thr 231	-	expression tag
Gly 232	-	expression tag
Gly 233	-	expression tag
Gln 234	-	expression tag
Gln 235	-	expression tag
Met 236	-	expression tag
Gly 237	-	expression tag
Arg 238	-	expression tag
Gly 239	-	expression tag
Ser 240	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	58701.4
Non-Polymers*	Number of molecules	10
	Total formula weight	3217.3
All*	Total formula weight	61918.7

*Water molecules are not included.