Target Binding Site Detail

Content Navigation (  All   None )                                      
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-fluoro-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)F)[N+](=O)[O-])OC)CO)O
InChI 1S/C22H22FNO10/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 UAZQKBXLYFSZPW-NOYKIMNZSA-N
PubChem Compound ID 164513433
Drug Binding Sites of Target  Top
PDB ID: 7RH4      Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Method X-ray diffraction Resolution 1.20 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)
ASN143
4.832
ARG144
2.914
ILE145
4.242
ALA146
3.587
HIS158
2.778
ASN160
3.020
PRO161
4.947
ARG162
2.849
ASN164
3.800
Residue
Distance (Å)
GLU165
3.366
VAL172
4.120
ASN174
2.907
TRP181
3.705
GLY182
4.934
GLU184
2.680
SER237
3.587
GLY238
3.660
PDB ID: 7RGZ      Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
Method X-ray diffraction Resolution 1.49 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)
ASN143
4.978
ARG144
3.123
HIS158
2.820
ASN160
3.202
ARG162
2.970
ASN164
3.844
Residue
Distance (Å)
GLU165
3.238
VAL172
4.065
ASN174
2.869
TRP181
3.418
GLU184
2.789
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.