6QGK

Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound

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,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1	polymer	177	20325.4	1	UniProt (P10415) UniProt (Q07817) Pfam (PF02180) Pfam (PF00452) In PDB	Homo sapiens (Human)	Bcl2-L-1,Apoptosis regulator Bcl-X,Bcl2-L-1,Apoptosis regulator Bcl-X
2	A	1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide	non-polymer		501.7	1	Chemie (J1Q)
3	A	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
4		water	water		18.0	156	Chemie (HOH)

Sequence modifications

A: 10 - 33 (UniProt: P10415)

PDB	External Database	Details
Met 7	-	initiating methionine
Ser 8	-	expression tag
Gln 9	-	expression tag
Ser 20	His 20	engineered mutation

A: 34 - 49 (UniProt: Q07817)
A: 92 - 203 (UniProt: P10415)

PDB	External Database	Details
Gln 95	Leu 95	engineered mutation
Leu 106	Arg 106	engineered mutation
Gln 114	Glu 114	engineered mutation
Gly 124	Phe 124	engineered mutation
Tyr 127	Arg 127	engineered mutation
Ala 128	Gly 128	engineered mutation
Ser 129	Arg 129	engineered mutation
Ala 135	Glu 135	engineered mutation
Ala 165	Glu 165	engineered mutation
Val 168	Pro 168	engineered mutation
Ala 175	Leu 175	engineered mutation
Ala 178	Thr 178	engineered mutation
Thr 179	Glu 179	engineered mutation
Asp 183	Arg 183	engineered mutation

A: 204 - 217 (UniProt: Q07817)

PDB	External Database	Details
Leu 218	-	expression tag
Glu 219	-	expression tag
His 220	-	expression tag
His 221	-	expression tag
His 222	-	expression tag
His 223	-	expression tag
His 224	-	expression tag
His 225	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20325.4
Non-Polymers*	Number of molecules	2
	Total formula weight	560.7
All*	Total formula weight	20886.1

*Water molecules are not included.