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 T72038 Target Info
Target Name Galectin-3 (LGALS3)
Synonyms Mac-2 antigen; MAC2; Lectin L-29; Laminin-binding protein; L-31; IgE-binding protein; Galactoside-binding protein; Galactose-specific lectin 3; Gal-3; GALBP; Carbohydrate-binding protein 35; Carbohydrate binding protein 35; CBP 35; Beta-galactoside-binding protein LGALS3; 35 kDa lectin
Target Type Clinical trial Target
Gene Name LGALS3
UniProt ID
LEG3_HUMAN
Ligand General Information  Top
Ligand Name 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-Beta-D-Galactopyranosyl 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-1-Thio-Beta-D-Galactopyranoside Ligand Info
Canonical SMILES C1=CC(=CC(=C1)F)C2=CN(N=N2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
InChI 1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey YGIDGBAHDZEYMT-MQFIMZJJSA-N
PubChem Compound ID 73774610
Drug Binding Sites of Target  Top
PDB ID: 7CXA      Structure of human Galectin-3 CRD in complex with TD-139 belonging to P31 space group.
Method X-ray diffraction Resolution 1.97 Å Mutation No [1]
PDB Sequence
LIVPYNLPLP
123
GGVVPRMLIT
133
ILGTVKPNAN
143
RIALDFQRGN
153
DVAFHFNPRF
163

NENNRRVIVC
173
NTKLDNNWGR
183
EERQSVFPFE
193
SGKPFKIQVL
203
VEPDHFKVAV
213

NDAHLLQYNH
223
RVKKLNEISK
233
LGISGDIDLT
243
SASYTMI
Residue
Distance (Å)
ARG144
3.431
ILE145
3.257
ALA146
3.326
HIS158
2.407
ASN160
2.796
ARG162
2.802
GLU165
3.000
ASN166
3.852
Residue
Distance (Å)
VAL172
3.219
ASN174
2.716
TRP181
2.845
GLU184
1.875
ARG186
3.230
SER237
3.864
GLY238
2.986
PDB ID: 5H9P      Crystal Structure of Human Galectin-3 CRD in Complex with TD139
Method X-ray diffraction Resolution 2.04 Å Mutation No [2]
PDB Sequence
PLIVPYNLPL
122
PGGVVPRMLI
132
TILGTVKPNA
142
NRIALDFQRG
152
NDVAFHFNPR
162

FNENNRRVIV
172
CNTKLDNNWG
182
REERQSVFPF
192
ESGKPFKIQV
202
LVEPDHFKVA
212

VNDAHLLQYN
222
HRVKKLNEIS
232
KLGISGDIDL
242
TSASYTMI
Residue
Distance (Å)
ARG144
3.286
ILE145
3.022
ALA146
3.243
HIS158
2.757
ASN160
3.126
ARG162
2.738
GLU165
4.189
Residue
Distance (Å)
VAL172
4.073
ASN174
2.844
TRP181
3.808
GLU184
2.734
ARG186
3.198
SER237
3.732
GLY238
4.117
PDB ID: 5E89      Crystal structure of Human galectin-3 CRD in complex with 3-fluophenyl-1,2,3-triazolyl thiodigalactoside inhibitor
Method X-ray diffraction Resolution 1.50 Å Mutation No [3]
PDB Sequence
LIVPYNLPLP
123
GGVVPRMLIT
133
ILGTVKPNAN
143
RIALDFQRGN
153
DVAFHFNPRF
163

NENNRRVIVC
173
NTKLDNNWGR
183
EERQSVFPFE
193
SGKPFKIQVL
203
VEPDHFKVAV
213

NDAHLLQYNH
223
RVKKLNEISK
233
LGISGDIDLT
243
SASYTMI
Residue
Distance (Å)
ARG144
3.169
ILE145
3.383
ALA146
3.339
HIS158
2.724
ASN160
3.171
ARG162
2.830
GLU165
3.349
ASN166
2.719
Residue
Distance (Å)
VAL172
4.089
ASN174
2.893
TRP181
3.744
GLU184
2.589
ARG186
3.228
SER237
3.661
GLY238
4.329
References  Top
REF 1 Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3. Glycobiology. 2021 Nov 18;31(10):1390-1400.
REF 2 Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors. Sci Rep. 2016 Jul 15;6:29457.
REF 3 Galectin-3-Binding Glycomimetics that Strongly Reduce Bleomycin-Induced Lung Fibrosis and Modulate Intracellular Glycan Recognition. Chembiochem. 2016 Sep 15;17(18):1759-70.

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