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 (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol Ligand Info
Canonical SMILES C1=CC(=CC(=C1)F)C2=CN(N=N2)CC(CSC3C(C(C(C(O3)CO)O)N4C=C(N=N4)C5=CC(=CC=C5)F)O)O
InChI 1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21-,22+,23+,24-,25+/m1/s1
InChIKey QSKQHLBUOMOHKU-LAMOWGQJSA-N
PubChem Compound ID 137319681
Drug Binding Sites of Target  Top
PDB ID: 6RHL      Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer
Method X-ray diffraction Resolution 1.30 Å Mutation No [1]
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
2.460
ILE145
3.317
ALA146
2.666
HIS158
2.691
ASN160
2.913
ARG162
1.931
GLU165
3.793
VAL172
2.747
Residue
Distance (Å)
ASN174
1.873
TRP181
2.857
GLY182
4.726
GLU184
2.502
ARG186
2.140
SER237
3.214
GLY238
2.897
PDB ID: 6QGF      Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer
Method X-ray diffraction Resolution 1.34 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
2.516
ILE145
3.065
ALA146
2.753
HIS158
2.686
ASN160
3.053
ARG162
1.998
GLU165
4.234
Residue
Distance (Å)
VAL172
3.528
ASN174
2.041
TRP181
3.461
GLU184
2.637
ARG186
2.803
SER237
3.244
GLY238
3.669
References  Top
REF 1 Are crystallographic B-factors suitable for calculating protein conformational entropy?. Phys Chem Chem Phys. 2019 Aug 21;21(33):18149-18160.
REF 2 Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J Am Chem Soc. 2019 Feb 6;141(5):2012-2026.

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