6VWC

Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors

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)	Bcl-2-like protein 1	polymer	167	18689.8	2	UniProt (Q07817) Pfam (PF02180) Pfam (PF00452)	Homo sapiens (Human)	Bcl2-L-1,Apoptosis regulator Bcl-X
2	C, D (A, B)	6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid	non-polymer		587.7	2	Chemie (RQ7)
3	E, F (A, B)	water	water		18.0	306	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 76	-	linker
Gly 77	-	linker
Gly 78	-	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	1175.3
All*	Total formula weight	38554.9

*Water molecules are not included.