4QVX

Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo

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	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid	non-polymer		669.8	2	Chemie (3CQ)
3		water	water		18.0	153	Chemie (HOH)

Sequence modifications

A, B: 1 - 73 (UniProt: Q07817)
A, B: 83 - 209 (UniProt: Q07817)

PDB	External Database	Details
Ala 74	-	linker
Ser 75	-	linker
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	conflict
Ala 189	Asp 189	conflict
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	1339.6
All*	Total formula weight	38719.2

*Water molecules are not included.