4HY5

Crystal structure of cIAP1 BIR3 bound to T3256336

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	115	13294.8	2	UniProt (Q13490) Pfam (PF00653)	Homo sapiens (human)	C-IAP1, IAP homolog B, Inhibitor of apoptosis protein 2, IAP-2, hIAP-2, hIAP2, RING finger protein 48, TNFR2-TRAF-signaling complex protein 2
2	C, E (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, F (A, B)	(3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide	non-polymer		605.7	2	BIRD (PRD_001138) Chemie (1AQ)
4	G, H (A, B)	water	water		18.0	166	Chemie (HOH)

Sequence modifications

A, B: 234 - 346 (UniProt: Q13490)

PDB	External Database	Details
Met 232	-	expression tag
Gly 233	-	expression tag
Ser 235	Glu 239	conflict
His 237	Arg 241	conflict
His 238	Arg 242	conflict
-	Phe 244	deletion
-	Pro 245	deletion
-	Asn 246	deletion
-	Cys 247	deletion
-	Pro 248	deletion
-	Phe 249	deletion
His 240	Leu 250	conflict
His 241	Glu 251	conflict
Ser 242	Asn 252	conflict
Gly 244	Leu 254	conflict
Asn 246	Thr 256	conflict
Tyr 248	Arg 258	conflict
Gln 250	-	expression tag
Gly 251	-	expression tag
Gly 252	-	expression tag
Ser 253	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	26589.7
Non-Polymers*	Number of molecules	4
	Total formula weight	1342.3
All*	Total formula weight	27931.9

*Water molecules are not included.