6H6Q

Fragment Derived XIAP inhibitor

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)	E3 ubiquitin-protein ligase XIAP	polymer	127	14575.3	2	UniProt (P98170) Pfam (PF00653)	Homo sapiens (Human)	Baculoviral IAP repeat-containing protein 4,IAP-like protein,hILP,Inhibitor of apoptosis protein 3,hIAP3,RING-type E3 ubiquitin transferase XIAP,X-linked inhibitor of apoptosis protein,X-linked IAP
2	C, E (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, F (A, B)	2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone	non-polymer		539.7	2	Chemie (FUK)
4	G, H (A, B)	water	water		18.0	175	Chemie (HOH)

Sequence modifications

A, B: 245 - 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	Ser 245	expression tag
His 247	Asp 247	expression tag
Met 248	Arg 248	initiating methionine

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	29150.6
Non-Polymers*	Number of molecules	4
	Total formula weight	1210.2
All*	Total formula weight	30360.8

*Water molecules are not included.