7LH7

Crystal structure of BCL-XL in complex with a benzothiazole-based 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	Bcl-2-like protein 1	polymer	167	18689.8	2	UniProt (Q07817) Pfam (PF02180) Pfam (PF00452) In PDB	Homo sapiens (Human)	Bcl2-L-1,Apoptosis regulator Bcl-X
2	A, B	N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide	non-polymer		972.1	2	Chemie (XZM)
3		water	water		18.0	355	Chemie (HOH)

Sequence modifications

A, B: 1 - 25 (UniProt: Q07817)

PDB	External Database	Details
Ala 24	Trp 24	engineered mutation

A, B: 83 - 209 (UniProt: Q07817)

PDB	External Database	Details
Gly 26	-	linker
Gly 27	-	linker
Gly 28	-	linker
Gly 79	-	linker
Gly 80	-	linker
Gly 81	-	linker
Gly 82	-	linker
Lys 158	Glu 158	engineered mutation
Ala 189	Asp 189	engineered mutation
Leu 210	-	expression tag
Glu 211	-	expression tag
His 212	-	expression tag
His 213	-	expression tag
His 214	-	expression tag
His 215	-	expression tag
His 216	-	expression tag
His 217	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	37379.6
Non-Polymers*	Number of molecules	2
	Total formula weight	1944.3
All*	Total formula weight	39323.9

*Water molecules are not included.