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 methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside Ligand Info
Canonical SMILES CC1=CC=C(C=C1)C(=O)OC2C(C(OC(C2OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])OC)CO)O
InChI 1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
InChIKey FSBFERQGFVBNEJ-NOYKIMNZSA-N
PubChem Compound ID 164513432
Drug Binding Sites of Target  Top
PDB ID: 7RH3      Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-chloro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Method X-ray diffraction Resolution 1.05 Å Mutation No [1]
PDB Sequence
MLIVPYNLPL
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
3.159
ILE145
4.256
ALA146
3.580
HIS158
2.721
ASN160
3.013
PRO161
4.991
ARG162
2.866
ASN164
3.327
Residue
Distance (Å)
GLU165
3.649
VAL172
4.173
ASN174
2.878
TRP181
3.700
GLY182
4.911
GLU184
2.676
SER237
3.535
GLY238
3.702
PDB ID: 7RGY      Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-chloro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Method X-ray diffraction Resolution 1.34 Å Mutation No [1]
PDB Sequence
MLIVPYNLPL
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
3.109
HIS158
2.727
ASN160
3.133
ARG162
2.984
ASN164
3.314
Residue
Distance (Å)
GLU165
3.707
VAL172
4.062
ASN174
2.847
TRP181
3.336
GLU184
2.686
References  Top
REF 1 Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia. J Med Chem. 2022 Apr 28;65(8):5975-5989.

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