6GL8

Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2	polymer	172	20236.6	1	UniProt (P10415) Pfam (PF02180) Pfam (PF00452) UniProt (by SIFTS) (Q07817) In PDB	Homo sapiens (Human)	Bcl2-L-1,Apoptosis regulator Bcl-X
2	A	~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide	non-polymer		710.8	1	Chemie (F3Q)
3		water	water		18.0	151	Chemie (HOH)

Sequence modifications

A: 9 - 33 (UniProt: P10415)

PDB	External Database	Details
Met -6	-	initiating methionine
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
His 2	-	expression tag
Leu 3	-	expression tag
Val 4	-	expression tag
Pro 5	-	expression tag
Arg 6	-	expression tag
Gly 7	-	expression tag
Ser 8	-	expression tag

A: 34 - 50 (PDB: 6GL8)
A: 92 - 206 (UniProt: P10415)

PDB	External Database	Details
Lys 95	Leu 95	engineered mutation
Glu 99	Gln 99	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20236.6
Non-Polymers*	Number of molecules	1
	Total formula weight	710.8
All*	Total formula weight	20947.4

*Water molecules are not included.