3CM2

Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	D, A, B, C, E...	Baculoviral IAP repeat-containing protein 4	polymer	130	14675.3	10	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	I, J, D, A, B...	ZINC ION	non-polymer		65.4	10	Chemie (ZN)
3	I, J, D, A, B...	(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide	non-polymer		491.6	10	Chemie (X23)
4		water	water		18.0	238	Chemie (HOH)

Sequence modifications

D, A, B, C, E, F, G, H, I, J: 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	10
	Total formula weight	146753.4
Non-Polymers*	Number of molecules	20
	Total formula weight	5570.3
All*	Total formula weight	152323.7

*Water molecules are not included.