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 T31309 Target Info
Target Name Apoptosis regulator Bcl-2 (BCL-2)
Synonyms Bcl-2
Target Type Successful Target
Gene Name BCL2
Biochemical Class B-cell lymphoma Bcl-2
UniProt ID
BCL2_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: 1YSW      Solution structure of the anti-apoptotic protein Bcl-2 complexed with an acyl-sulfonamide-based ligand
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
HAGRTGYDNR
10
EIVMKYIHYK
20
LSQRGYEWDA
30
GDDVEENRTE
40
APEGTESEVV
90

HLTLRQAGDD
100
FSRRYRRDFA
110
EMSSQLHLTP
120
FTARGRFATV
130
VEELFRDGVN
140

WGRIVAFFEF
150
GGVMCVESVN
160
REMSPLVDNI
170
ALWMTEYLNR
180
HLHTWIQDNG
190

GWDAFVELYG
200
PSMR
Residue
Distance (Å)
GLN96
4.141
ALA97
2.259
GLY98
4.211
ASP100
2.113
PHE101
1.893
ARG104
3.761
TYR105
2.181
ASP108
4.071
PHE109
2.265
MET112
1.913
VAL130
2.540
VAL131
3.635
GLU133
2.410
Residue
Distance (Å)
LEU134
2.242
TRP141
2.985
GLY142
1.686
ARG143
2.337
ILE144
4.367
VAL145
1.981
ALA146
1.918
PHE147
4.333
GLU149
2.565
PHE150
2.429
VAL153
2.605
PHE195
2.604
TYR199
2.279
PDB ID: 2O21      Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand
Method Solution NMR Resolution N.A. Mutation No [2]
PDB Sequence
HAGRTGYDNR
10
EIVMKYIHYK
20
LSQRGYEWDA
30
GDDVEENRTE
40
APEGTESEVV
90

HLTLRQAGDD
100
FSRRYRRDFA
110
EMSSQLHLTP
120
FTARGRFATV
130
VEELFRDGVN
140

WGRIVAFFEF
150
GGVMCVESVN
160
REMSPLVDNI
170
ALWMTEYLNR
180
HLHTWIQDNG
190

GWDAFVELYG
200
PSMR
Residue
Distance (Å)
GLN96
4.142
ALA97
2.258
GLY98
4.211
ASP100
2.112
PHE101
1.892
ARG104
3.761
TYR105
2.181
ASP108
4.071
PHE109
2.265
MET112
1.913
VAL130
2.540
VAL131
3.635
GLU133
2.410
Residue
Distance (Å)
LEU134
2.242
TRP141
2.985
GLY142
1.687
ARG143
2.336
ILE144
4.367
VAL145
1.981
ALA146
1.919
PHE147
4.334
GLU149
2.565
PHE150
2.429
VAL153
2.605
PHE195
2.604
TYR199
2.279
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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