5M6N

Small Molecule inhibitors of IAP

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)	Baculoviral IAP repeat-containing protein 2	polymer	118	13666.4	2	UniProt (Q13490) Pfam (PF00653)	Homo sapiens (Human)	Cellular inhibitor of apoptosis 1,C-IAP1,IAP homolog B,Inhibitor of apoptosis protein 2,hIAP2,RING finger protein 48,TNFR2-TRAF-signaling complex protein 2
2	C, G (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, E, H, I, J (A, B)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
4	F, K (A, B)	1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone	non-polymer		510.7	2	Chemie (7H9)
5	L, M (A, B)	water	water		18.0	349	Chemie (HOH)

Sequence modifications

A, B: 260 - 357 (UniProt: Q13490)

PDB	External Database	Details
Met 240	-	initiating methionine
Gly 241	-	expression tag
Ser 242	-	expression tag
Ser 243	-	expression tag
His 244	-	expression tag
His 245	-	expression tag
His 246	-	expression tag
His 247	-	expression tag
His 248	-	expression tag
His 249	-	expression tag
Ser 250	-	expression tag
Ser 251	-	expression tag
Gly 252	-	expression tag
Leu 253	-	expression tag
Val 254	-	expression tag
Pro 255	-	expression tag
Arg 256	-	expression tag
Gly 257	-	expression tag
Ser 258	-	expression tag
His 259	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	27332.8
Non-Polymers*	Number of molecules	9
	Total formula weight	1632.5
All*	Total formula weight	28965.3

*Water molecules are not included.