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~{S})-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-/m0/s1
InChIKey QSKQHLBUOMOHKU-BFBBIWCXSA-N
PubChem Compound ID 137319680
Drug Binding Sites of Target  Top
PDB ID: 6QGE      Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer
Method X-ray diffraction Resolution 1.16 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
2.571
ILE145
3.050
ALA146
2.794
HIS158
2.197
ASN160
2.692
ARG162
2.104
GLU165
4.429
VAL172
2.595
Residue
Distance (Å)
ASN174
2.051
TRP181
2.742
GLU184
1.733
ARG186
2.930
SER237
2.955
GLY238
2.534
ASP239
4.930
PDB ID: 6RHM      Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer
Method X-ray diffraction Resolution 1.60 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
2.441
ILE145
3.346
ALA146
2.786
HIS158
2.638
ASN160
2.832
ARG162
1.866
GLU165
4.014
VAL172
2.739
Residue
Distance (Å)
ASN174
1.997
TRP181
2.958
ARG183
4.669
GLU184
2.159
ARG186
2.318
SER237
3.056
GLY238
2.843
References  Top
REF 1 Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J Am Chem Soc. 2019 Feb 6;141(5):2012-2026.
REF 2 Are crystallographic B-factors suitable for calculating protein conformational entropy?. Phys Chem Chem Phys. 2019 Aug 21;21(33):18149-18160.

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