5M6L

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	E3 ubiquitin-protein ligase XIAP	polymer	127	14575.3	1	UniProt (P98170) Pfam (PF00653) In PDB	Homo sapiens (Human)	Baculoviral IAP repeat-containing protein 4,IAP-like protein,hILP,Inhibitor of apoptosis protein 3,hIAP3,X-linked inhibitor of apoptosis protein,X-linked IAP
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4	A	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	1	Chemie (7H9)
5		water	water		18.0	111	Chemie (HOH)

Sequence modifications

A: 249 - 354 (UniProt: P98170)

PDB	External Database	Details
Met 228	-	initiating methionine
Gly 229	-	expression tag
Ser 230	-	expression tag
Ser 231	-	expression tag
His 232	-	expression tag
His 233	-	expression tag
His 234	-	expression tag
His 235	-	expression tag
His 236	-	expression tag
His 237	-	expression tag
Ser 238	-	expression tag
Ser 239	-	expression tag
Gly 240	-	expression tag
Leu 241	-	expression tag
Val 242	-	expression tag
Pro 243	-	expression tag
Arg 244	-	expression tag
Gly 245	-	expression tag
Ser 246	-	expression tag
His 247	-	expression tag
Met 248	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	14575.3
Non-Polymers*	Number of molecules	3
	Total formula weight	599.1
All*	Total formula weight	15174.4

*Water molecules are not included.