6W7O

Ternary complex structure - BTK cIAP compound 17

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)	Tyrosine-protein kinase BTK	polymer	277	32112.8	2	UniProt (Q06187) Pfam (PF07714)	Homo sapiens (Human)	Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase
2	C, D (C, D)	Baculoviral IAP repeat-containing protein 2	polymer	99	11318.7	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,RING-type E3 ubiquitin transferase BIRC2,TNFR2-TRAF-signaling complex protein 2
3	E, F (A, B)	[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate	non-polymer		1082.2	2	Chemie (TL7)
4	G, H (C, D)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	I, J, K, L (A, B, C, D)	water	water		18.0	405	Chemie (HOH)

Sequence modifications

A, B: 384 - 659 (UniProt: Q06187)

PDB	External Database	Details
Ser 383	-	expression tag

C, D: 260 - 352 (UniProt: Q13490)

PDB	External Database	Details
Gly 254	-	expression tag
Ser 255	-	expression tag
Gly 256	-	expression tag
Pro 257	-	expression tag
Gly 258	-	expression tag
Ser 259	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	86863.1
Non-Polymers*	Number of molecules	4
	Total formula weight	2295.2
All*	Total formula weight	89158.3

*Water molecules are not included.