Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T56510 Target Info
Target Name Apoptosis regulator Bcl-xL (BCL-xL)
Synonyms Bcl2like protein 1; Bcl2L1; Bcl2-L-1; Bcl-XL; Bcl-2-like protein 1; BCLX; BCL2L; Apoptosis regulator Bcl-X
Target Type Clinical trial Target
Gene Name BCL2L1
Biochemical Class B-cell lymphoma Bcl-2
UniProt ID
B2CL1_HUMAN
Ligand General Information  Top
Ligand Name 3-Nitro-N-{4-[2-(2-phenylethyl)-1,3-benzothiazol-5-YL]benzoyl}-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonamide Ligand Info
Canonical SMILES C1=CC=C(C=C1)CCC2=NC3=C(S2)C=CC(=C3)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-]
InChI 1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)
InChIKey KYLSTDPZEIQYFX-UHFFFAOYSA-N
PubChem Compound ID 4369510
Drug Binding Sites of Target  Top
PDB ID: 1YSN      Solution structure of the anti-apoptotic protein Bcl-xL complexed with an acyl-sulfonamide-based ligand
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
MSMAMSQSNR
10
ELVVDFLSYK
20
LSQKGYSWSQ
30
FSDVEENRTE
40
APEGTESEAV
90

KQALREAGDE
100
FELRYRRAFS
110
DLTSQLHITP
120
GTAYQSFEQV
130
VNELFRDGVN
140

WGRIVAFFSF
150
GGALCVESVD
160
KEMQVLVSRI
170
AAWMATYLND
180
HLEPWIQENG
190

GWDTFVELYG
200
NNAAAESRKG
210
QERLEHHHHH
220
H
Residue
Distance (Å)
ALA97
2.582
GLY98
4.877
GLU100
1.668
PHE101
2.549
LEU103
4.981
ARG104
2.276
TYR105
1.725
ALA108
2.178
PHE109
4.183
LEU112
1.729
GLN115
2.600
LEU116
4.892
GLN129
4.591
VAL130
2.017
Residue
Distance (Å)
GLU133
1.849
LEU134
2.132
PHE135
4.641
ASN140
1.883
TRP141
2.653
GLY142
1.952
ARG143
1.720
ILE144
4.792
VAL145
1.846
ALA146
1.792
PHE147
4.413
PHE195
2.429
TYR199
1.983
PDB ID: 2O1Y      Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
MSMAMSQSNR
10
ELVVDFLSYK
20
LSQKGYSWSQ
30
FSDVEENRTE
40
APEGTESEAV
90

KQALREAGDE
100
FELRYRRAFS
110
DLTSQLHITP
120
GTAYQSFEQV
130
VNELFRDGVN
140

WGRIVAFFSF
150
GGALCVESVD
160
KEMQVLVSRI
170
AAWMATYLND
180
HLEPWIQENG
190

GWDTFVELYG
200
NNAAAESRKG
210
QERLEHHHHH
220
H
Residue
Distance (Å)
ALA97
2.582
GLY98
4.877
GLU100
1.668
PHE101
2.549
LEU103
4.982
ARG104
2.276
TYR105
1.726
ALA108
2.178
PHE109
4.182
LEU112
1.729
GLN115
2.600
LEU116
4.892
GLN129
4.591
VAL130
2.017
Residue
Distance (Å)
GLU133
1.849
LEU134
2.132
PHE135
4.641
ASN140
1.883
TRP141
2.653
GLY142
1.951
ARG143
1.720
ILE144
4.792
VAL145
1.845
ALA146
1.792
PHE147
4.413
PHE195
2.429
TYR199
1.983
References  Top
REF 1 An inhibitor of Bcl-2 family proteins induces regression of solid tumours. Nature. 2005 Jun 2;435(7042):677-81.
REF 2 Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. J Med Chem. 2007 Feb 22;50(4):641-62.

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