3MUP

cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac037

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Baculoviral IAP repeat-containing protein 2	polymer	122	14390.2	4	UniProt (Q13490) Pfam (PF00653)	Homo sapiens (human)	Inhibitor of Apoptosis Proteins 1 (cIAP1), Inhibitor of apoptosis protein 2, IAP-2, hIAP-2, hIAP2, C-IAP1, TNFR2-TRAF-signaling complex protein 2, IAP homolog B, RING finger protein 48
2	E, G, I, K (A, B, C, D)	(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide	non-polymer		505.7	4	Chemie (SMK)
3	F, H, J, L (A, B, C, D)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4	M, N, O, P (A, B, C, D)	water	water		18.0	78	Chemie (HOH)

Sequence modifications

A, B, C, D: 245 - 357 (UniProt: Q13490)

PDB	External Database	Details
Met 244	-	expression tag
Leu 358	-	expression tag
Glu 359	-	expression tag
His 360	-	expression tag
His 361	-	expression tag
His 362	-	expression tag
His 363	-	expression tag
His 364	-	expression tag
His 365	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	57561.0
Non-Polymers*	Number of molecules	8
	Total formula weight	2284.2
All*	Total formula weight	59845.2

*Water molecules are not included.