4WVU

CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND

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	98	11359.6	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	B	3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM	polymer	5	747.8	1	BIRD (PRD_002132)
3	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
4	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6		water	water		18.0	80	Chemie (HOH)

Sequence modifications

A: 156 - 231 (UniProt: P98170)

PDB	External Database	Details
Met -22	-	initiating methionine
Gly -21	-	expression tag
Ser -20	-	expression tag
Ser -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
Ser -12	-	expression tag
Ser -11	-	expression tag
Gly -10	-	expression tag
Glu -9	-	expression tag
Thr -8	-	expression tag
Val -7	-	expression tag
Arg -6	-	expression tag
Phe -5	-	expression tag
Gln -4	-	expression tag
Gly -3	-	expression tag
His -2	-	expression tag
Met -1	-	expression tag
Ala 202	Cys 202	engineered mutation
Gly 213	Cys 213	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	12107.5
Non-Polymers*	Number of molecules	3
	Total formula weight	253.6
All*	Total formula weight	12361.1

*Water molecules are not included.