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 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid Ligand Info
Canonical SMILES C1CC2=C(C=C(C=C2)C3=NC(=C(C=C3)OCCC4=CC=CC=C4)C(=O)O)C(=NNC5=NC(=CS5)C(=O)NCC6=CC=CC=C6)C1
InChI 1S/C35H31N5O4S/c41-33(36-21-24-10-5-2-6-11-24)30-22-45-35(38-30)40-39-29-13-7-12-25-14-15-26(20-27(25)29)28-16-17-31(32(37-28)34(42)43)44-19-18-23-8-3-1-4-9-23/h1-6,8-11,14-17,20,22H,7,12-13,18-19,21H2,(H,36,41)(H,38,40)(H,42,43)/b39-29+
InChIKey LPGFMHLHQPZQLK-YWIBTEMISA-N
PubChem Compound ID 155804564
Drug Binding Sites of Target  Top
PDB ID: 7JGW      Crystal structure of BCL-XL in complex with COMPOUND 1620116, CRYSTAL FORM 1
Method X-ray diffraction Resolution 1.30 Å Mutation No [1]
PDB Sequence
GPLGSMSQSN
5
RELVVDFLSY
15
KLSQKGYSWS
25
QMAAVKQALR
91
EAGDEFELRY
101

RRAFSDLTSQ
111
LHITPGTAYQ
121
SFEQVVNELF
131
RDGVNWGRIV
141
AFFSFGGALC
151

VESVDKEMQV
161
LVSRIAAWMA
171
TYLNDHLEPW
181
IQENGGWDTF
191
VELYG
Residue
Distance (Å)
ALA93
3.437
GLU96
4.089
PHE97
3.538
TYR101
3.574
ARG102
2.921
PHE105
3.457
SER106
2.831
ASP107
3.130
LEU108
3.387
THR109
3.709
GLU129
3.748
Residue
Distance (Å)
LEU130
3.272
ASN136
3.177
GLY138
3.435
ARG139
2.934
VAL141
4.103
ALA142
3.571
SER145
3.739
PHE146
3.616
ALA149
3.496
GLU153
4.376
TYR195
3.469
PDB ID: 7JGV      CRYSTAL STRUCTURE OF BCL-XL IN COMPLEX WITH COMPOUND 1620116, CRYSTAL FORM 2
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
MSQSNRELVV
10
DFLSYKLSQK
20
GYSWSQMAAV
86
KQALREAGDE
96
FELRYRRAFS
106

DLTSQLHITP
116
GTAYQSFEQV
126
VNELFRDGVN
136
WGRIVAFFSF
146
GGALCVESVD
156

KEMQVLVSRI
166
AAWMATYLND
176
HLEPWIQENG
186
GWDTFVELYG
196
Residue
Distance (Å)
ALA93
3.589
GLU96
4.022
PHE97
3.617
TYR101
2.587
ARG102
3.117
PHE105
3.542
SER106
2.881
ASP107
3.079
LEU108
3.643
THR109
3.559
GLU129
3.682
Residue
Distance (Å)
LEU130
3.405
ASN136
2.933
GLY138
3.403
ARG139
2.902
VAL141
4.427
ALA142
3.445
SER145
3.784
PHE146
3.464
ALA149
3.535
TYR195
3.982
References  Top
REF 1 Optimization of Benzothiazole and Thiazole Hydrazones as Inhibitors of Schistosome BCL-2. ACS Infect Dis. 2021 May 14;7(5):1143-1163.

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