Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: GMK | Ligand Info | |||||
| Structure Description | Galectin-3c in complex with Bisamido-thiogalactoside derivate 1 | PDB:4BLI | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [1] |
| PDB Sequence |
MLIVPYNLPL
1122 PGGVVPRMLI1132 TILGTVKPNA1142 NRIALDFQRG1152 NDVAFHFNPR1162 FNENNRRVIV 1172 CNTKLDNNWG1182 REERQSVFPF1192 ESGKPFKIQV1202 LVEPDHFKVA1212 VNDAHLLQYN 1222 HRVKKLNEIS1232 KLGISGDIDL1242 TSASYTMI
|
|||||
|
|
||||||
| Ligand Name: 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine | PDB:1KJR | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
|
||||||
| Ligand Name: N-[(2R,3R,4R,5S,6R)-2-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-3-methoxybenzamide | Ligand Info | |||||
| Structure Description | Structure of Galectin-3 CRD in complex with compound 4 | PDB:5NFB | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [3] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8VT or .8VT2 or .8VT3 or :38VT;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor | PDB:7XFA | ||||
| Method | X-ray diffraction | Resolution | 0.98 Å | Mutation | No | [4] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D9J or .D9J2 or .D9J3 or :3D9J;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol | Ligand Info | |||||
| Structure Description | Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor | PDB:7DF5 | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5O or .H5O2 or .H5O3 or :3H5O;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{s},3~{r},4~{s},5~{r},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-Fluorophenyl)-1,2,3-Triazol-1-Yl]-6-(Hydroxymethyl)-3,5-Bis(Oxidanyl)oxan-2-Yl]sulfanyl-6-(Hydroxymethyl)oxane-3,4,5-Triol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Galectin-3 CRD in Complex with TAZTDG | PDB:5H9R | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [6] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TGZ or .TGZ2 or .TGZ3 or :3TGZ;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2R,3R,4R,5S,6R)-2-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]-3-methoxybenzamide | Ligand Info | |||||
| Structure Description | Structure of Galectin-3 CRD in complex with compound 2 | PDB:5NF9 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [3] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8VW or .8VW2 or .8VW3 or :38VW;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 3-Deoxy-2-O-(4-Methylbenzoyl)-3-[(4-Methylbenzoyl)amino]-Beta-D-Talopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human galectin-3 carbohydrate recognition domain in complex with methyl 3-deoxy-2-O-toluoyl-3-N-toluoyl-beta-D-talopyranoside | PDB:3T1M | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [7] |
| PDB Sequence |
LIVPYNLPLP
123 GGVVPRMLIT133 ILGTVKPNAN143 RIALDFQRGN153 DVAFHFNPRF163 NENNRRVIVC 173 NTKLDNNWGR183 EERQSVFPFE193 SGKPFKIQVL203 VEPDHFKVAV213 NDAHLLQYNH 223 RVKKLNEISK233 LGISGDIDLT243 SASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQT or .DQT2 or .DQT3 or :3DQT;style chemicals stick;color identity;select .A:143 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 2-O-Acetyl-3-O-(4-Methylbenzoyl)-Beta-D-Talopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human Galectin-3 in complex with methyl 2-O-acetyl-3-O-toluoyl-beta-D-talopyranoside | PDB:3T1L | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [7] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MQT or .MQT2 or .MQT3 or :3MQT;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 | |||||
| Structure Description | Crystal structure of Human galectin-3 CRD in complex with 3-fluophenyl-1,2,3-triazolyl thiodigalactoside inhibitor | PDB:5E89 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [8] |
| PDB Sequence |
LIVPYNLPLP
123 GGVVPRMLIT133 ILGTVKPNAN143 RIALDFQRGN153 DVAFHFNPRF163 NENNRRVIVC 173 NTKLDNNWGR183 EERQSVFPFE193 SGKPFKIQVL203 VEPDHFKVAV213 NDAHLLQYNH 223 RVKKLNEISK233 LGISGDIDLT243 SASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TD2 or .TD22 or .TD23 or :3TD2;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Deoxy-3-[4-(4-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-Beta-D-Galactopyranosyl 3-Deoxy-3-[4-(4-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-1-Thio-Beta-D-Galactopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of Human galectin-3 CRD in complex with 4-fluophenyl-1,2,3-triazolyl thiodigalactoside inhibitor | PDB:5E8A | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [8] |
| PDB Sequence |
LIVPYNLPLP
123 GGVVPRMLIT133 ILGTVKPNAN143 RIALDFQRGN153 DVAFHFNPRF163 NENNRRVIVC 173 NTKLDNNWGR183 EERQSVFPFE193 SGKPFKIQVL203 VEPDHFKVAV213 NDAHLLQYNH 223 RVKKLNEISK233 LGISGDIDLT243 SASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KS or .5KS2 or .5KS3 or :35KS;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2~{s},3~{r},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-2-Methoxy-5-Oxidanyl-4-[(2-Oxidanylidenechromen-3-Yl)methoxy]oxan-3-Yl] Ethanoate | Ligand Info | |||||
| Structure Description | Crystal structure of Human galectin-3 CRD in complex with methyl 2-O-acetyl-3-O-(2H-chromene-3-yl-methyl)-a-D-galactopyranoside inhibitor | PDB:5EXO | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [9] |
| PDB Sequence |
LIVPYNLPLP
123 GGVVPRMLIT133 ILGTVKPNAN143 RIALDFQRGN153 DVAFHFNPRF163 NENNRRVIVC 173 NTKLDNNWGR183 EERQSVFPFE193 SGKPFKIQVL203 VEPDHFKVAV213 NDAHLLQYNH 223 RVKKLNEISK233 LGISGDIDLT243 SASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5SY or .5SY2 or .5SY3 or :35SY;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Deoxy-3-[4-(Thiophen-3-Yl)-1h-1,2,3-Triazol-1-Yl]-Beta-D-Galactopyranosyl 3-Deoxy-1-Thio-3-[4-(Thiophen-3-Yl)-1h-1,2,3-Triazol-1-Yl]-Beta-D-Galactopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of Human galectin-3 CRD in complex with thienyl-1,2,3-triazolyl thiodigalactoside inhibitor | PDB:5E88 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [8] |
| PDB Sequence |
LIVPYNLPLP
123 GGVVPRMLIT133 ILGTVKPNAN143 RIALDFQRGN153 DVAFHFNPRF163 NENNRRVIVC 173 NTKLDNNWGR183 EERQSVFPFE193 SGKPFKIQVL203 VEPDHFKVAV213 NDAHLLQYNH 223 RVKKLNEISK233 LGISGDIDLT243 SASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5KT or .5KT2 or .5KT3 or :35KT;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human galectin-3 CRD in complex with selenodigalactoside | PDB:7RDP | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [10] |
| PDB Sequence |
GPLIVPYNLP
121 LPGGVVPRML131 ITILGTVKPN141 ANRIALDFQR151 GNDVAFHFNP161 RFNENNRRVI 171 VCNTKLDNNW181 GREERQSVFP191 FESGKPFKIQ201 VLVEPDHFKV211 AVNDAHLLQY 221 NHRVKKLNEI231 SKLGISGDID241 LTSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4IZ or .4IZ2 or .4IZ3 or :34IZ;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranoside | PDB:6Q17 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [11] |
| PDB Sequence |
GPLIVPYNLP
121 LPGGVVPRML131 ITILGTVKPN141 ANRIALDFQR151 GNDVAFHFNP161 RFNENNRRVI 171 VCNTKLDNNW181 GREERQSVFP191 FESGKPFKIQ201 VLVEPDHFKV211 AVNDAHLLQY 221 NHRVKKLNEI231 SKLGISGDID241 LTSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8J or .P8J2 or .P8J3 or :3P8J;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) | Ligand Info | |||||
| Structure Description | Crystal structure of human galectin-3 CRD in complex with diselenodigalactoside | PDB:7RDO | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [10] |
| PDB Sequence |
GPLIVPYNLP
121 LPGGVVPRML131 ITILGTVKPN141 ANRIALDFQR151 GNDVAFHFNP161 RFNENNRRVI 171 VCNTKLDNNW181 GREERQSVFP191 FESGKPFKIQ201 VLVEPDHFKV211 AVNDAHLLQY 221 NHRVKKLNEI231 SKLGISGDID241 LTSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4IW or .4IW2 or .4IW3 or :34IW;style chemicals stick;color identity;select .A:143 or .A:144 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol | Ligand Info | |||||
| Structure Description | Crystal structure of Human galectin-3 CRD in complex with Methyl 3-O-(1-{3-O-[1-(b-D-galactopyranosyl)-1,2,3-triazol-4-yl]-methyl-b-D-galactopyranosyl}-1,2,3-triazol-4-yl)-methyl-b-D-galactopyranoside | PDB:6Q0Q | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [11] |
| PDB Sequence |
GPLIVPYNLP
121 LPGGVVPRML131 ITILGTVKPN141 ANRIALDFQR151 GNDVAFHFNP161 RFNENNRRVI 171 VCNTKLDNNW181 GREERQSVFP191 FESGKPFKIQ201 VLVEPDHFKV211 AVNDAHLLQY 221 NHRVKKLNEI231 SKLGISGDID241 LTSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8G or .P8G2 or .P8G3 or :3P8G;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | PDB:6RZH | ||||
| Method | X-ray diffraction | Resolution | 0.95 Å | Mutation | No | [12] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KOQ or .KOQ2 or .KOQ3 or :3KOQ;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:161 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 1 | PDB:6I74 | ||||
| Method | X-ray diffraction | Resolution | 0.96 Å | Mutation | No | [13] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5Z or .H5Z2 or .H5Z3 or :3H5Z;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3-Deoxy-3-(2,3,5,6-Tetra-Fluoro-4-Methoxy-Benzamido)-B-D-Galactopyranosyl)-(3-Deoxy-3-(2,3,5,6-Tetra-Fluoro-4-Methoxy-Benzamido)-2-O-Sulfo-B-D-Galactopyranosyl)-Sulfide | Ligand Info | |||||
| Structure Description | Galectin-3c in complex with Bisamido-thiogalactoside derivate 3 | PDB:4BM8 | ||||
| Method | X-ray diffraction | Resolution | 0.96 Å | Mutation | No | [14] |
| PDB Sequence |
ALIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A6J or .A6J2 or .A6J3 or :3A6J;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 5 | PDB:6QLR | ||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4N or .J4N2 or .J4N3 or :3J4N;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with fluoroaryl triazole monothiogalactoside derivative 2 | PDB:6QLN | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5Q or .J5Q2 or .J5Q3 or :3J5Q;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | PDB:6RZG | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [12] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KOW or .KOW2 or .KOW3 or :3KOW;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with ortho-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | PDB:6RZF | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [12] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KP5 or .KP52 or .KP53 or :3KP5;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:4(Bromine) | PDB:6RZL | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [16] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KOE or .KOE2 or .KOE3 or :3KOE;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:183 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:3(Chlorine) | PDB:6RZK | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [17] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KOZ or .KOZ2 or .KOZ3 or :3KOZ;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:183 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6 | PDB:6QLS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRK or .HRK2 or .HRK3 or :3HRK;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methanol | Ligand Info | |||||
| Structure Description | Human galectin-3c in complex with a galactose derivative | PDB:7ZQX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [18] |
| PDB Sequence |
ALIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MOH or .MOH2 or .MOH3 or :3MOH;style chemicals stick;color identity;select .A:162 or .A:165 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside | Ligand Info | |||||
| Structure Description | Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-chloro)-benzoyl-3-O-toluoyl-b-D-talopyranoside | PDB:7RH3 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [19] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .59O or .59O2 or .59O3 or :359O;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:161 or .A:162 or .A:164 or .A:165 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Selvigaltin | Ligand Info | |||||
| Structure Description | Human galectin-3c in complex with a galactose derivative | PDB:7ZQX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [18] |
| PDB Sequence |
ALIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JU0 or .JU02 or .JU03 or :3JU0;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 3 | PDB:6QLP | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3Q or .J3Q2 or .J3Q3 or :3J3Q;style chemicals stick;color identity;select .A:117 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 4 | PDB:6QLQ | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4E or .J4E2 or .J4E3 or :3J4E;style chemicals stick;color identity;select .B:144 or .B:145 or .B:146 or .B:158 or .B:160 or .B:161 or .B:162 or .B:172 or .B:173 or .B:174 or .B:181 or .B:184 or .B:237 or .B:238 or .B:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:1(Hydrogen) | PDB:6RZI | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [20] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KP8 or .KP82 or .KP83 or :3KP8;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S,5R,6S,7S,8R,13S)-6-hydroxy-5-(hydroxymethyl)-11-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.03,8]tetradec-1(10)-ene-13-carboxylic acid | Ligand Info | |||||
| Structure Description | Human Galectin-3 in complex with a TF tumor-associated antigen mimetic | PDB:6G0V | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [21] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EGZ or .EGZ2 or .EGZ3 or :3EGZ;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:2(Fluorine) | PDB:6RZJ | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [22] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KPB or .KPB2 or .KPB3 or :3KPB;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:182 or .A:183 or .A:184 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-8 | PDB:6QLU | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J62 or .J622 or .J623 or :3J62;style chemicals stick;color identity;select .A:117 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:161 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Deoxy-3-[(2,3,5,6-Tetrafluoro-4-Methoxybenzene-1-Carbonyl)amino]-Beta-D-Galactopyranosyl 3-Deoxy-3-[(2,3,5,6-Tetrafluoro-4-Methoxybenzene-1-Carbonyl)amino]-1-Thio-Beta-D-Galactopyranoside | Ligand Info | |||||
| Structure Description | Galectin-3c in complex with Bisamido-thiogalactoside derivative 4 | PDB:5IUQ | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [23] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6E1 or .6E12 or .6E13 or :36E1;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 5 | PDB:6I78 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [13] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5H or .H5H2 or .H5H3 or :3H5H;style chemicals stick;color identity;select .A:117 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-7 | PDB:6QLT | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5W or .J5W2 or .J5W3 or :3J5W;style chemicals stick;color identity;select .A:117 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with dithiogalactoside derivative | PDB:5ODY | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [24] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9SK or .9SK2 or .9SK3 or :39SK;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 | |||||
| Structure Description | Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | PDB:6QGE | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [25] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1E or .J1E2 or .J1E3 or :3J1E;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2 | PDB:6I75 | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [13] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5T or .H5T2 or .H5T3 or :3H5T;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted fluoroaryltriazole monothiogalactoside derivative 1 | PDB:6QLO | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [15] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5E or .J5E2 or .J5E3 or :3J5E;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3R,4S,5R,6S)-4-[4-(4-azido-2,3,5,6-tetrafluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-3 | PDB:6I76 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [13] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5N or .H5N2 or .H5N3 or :3H5N;style chemicals stick;color identity;select .A:117 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Human galectin-3c in complex with a galactose derivative | PDB:6EOG | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [26] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BKK or .BKK2 or .BKK3 or :3BKK;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one | Ligand Info | |||||
| Structure Description | Galectin-3c in complex with thiogalactoside derivate | PDB:5OAX | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [24] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9Q5 or .9Q52 or .9Q53 or :39Q5;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzamide | Ligand Info | |||||
| Structure Description | Human galectin-3 in complex with a benzamido-N-acetyllactoseamine inhibitor | PDB:2XG3 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [27] |
| PDB Sequence |
ALIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UNU or .UNU2 or .UNU3 or :3UNU;style chemicals stick;color identity;select .A:144 or .A:158 or .A:162 or .A:176 or .A:181; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Bis-(3-Deoxy-3-(3-Methoxy-Benzamido)-B-D-Galactopyranosyl)-Sulfide | Ligand Info | |||||
| Structure Description | Galectin-3c in complex with Bisamido-thiogalactoside derivate 2 | PDB:4BLJ | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [28] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70B or .70B2 or .70B3 or :370B;style chemicals stick;color identity;select .A:144 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside | Ligand Info | |||||
| Structure Description | Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside | PDB:7RH4 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [19] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5A4 or .5A42 or .5A43 or :35A4;style chemicals stick;color identity;select .A:143 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:161 or .A:162 or .A:164 or .A:165 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4 | PDB:6I77 | ||||
| Method | X-ray diffraction | Resolution | 1.22 Å | Mutation | No | [13] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5Q or .H5Q2 or .H5Q3 or :3H5Q;style chemicals stick;color identity;select .A:117 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:173 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 | |||||
| Structure Description | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | PDB:6RHL | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [29] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J0T or .J0T2 or .J0T3 or :3J0T;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:186 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:5(Iodine) | PDB:6RZM | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [30] |
| PDB Sequence |
PLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KON or .KON2 or .KON3 or :3KON;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:161 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:183 or .A:184 or .A:237 or .A:238 or .A:239; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide | Ligand Info | |||||
| Structure Description | Human galectin-3c in complex with a galactose derivative | PDB:6TF7 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [31] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6B or .N6B2 or .N6B3 or :3N6B;style chemicals stick;color identity;select .A:143 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:164 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(3-nitro-benzoyl)-3-toluoyl-b-D-talopyranoside | PDB:7RH1 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [19] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5EI or .5EI2 or .5EI3 or :35EI;style chemicals stick;color identity;select .A:143 or .A:144 or .A:158 or .A:160 or .A:161 or .A:162 or .A:172 or .A:174 or .A:181 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitro-4-trifluoromethyl-benzoyl)-3-O-toluoyl-b-D-talopyranoside | PDB:7RH0 | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [19] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5BI or .5BI2 or .5BI3 or :35BI;style chemicals stick;color identity;select .A:143 or .A:144 or .A:158 or .A:160 or .A:162 or .A:164 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol | Ligand Info | |||||
| Structure Description | Human galectin-3c in complex with a galactose derivative | PDB:6EOL | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [26] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BKH or .BKH2 or .BKH3 or :3BKH;style chemicals stick;color identity;select .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:172 or .A:174 or .A:181 or .A:182 or .A:184 or .A:237 or .A:238; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[[(2S,3S,4R,5S,6R)-4-[(5,6-difluoro-2-oxochromen-3-yl)methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-fluoronaphthalene-1-carboxamide | Ligand Info | |||||
| Structure Description | Human galectin-3c in complex with a galactose derivative | PDB:6TF6 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [31] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N62 or .N622 or .N623 or :3N62;style chemicals stick;color identity;select .A:143 or .A:144 or .A:145 or .A:146 or .A:158 or .A:160 or .A:162 or .A:164 or .A:165 or .A:166 or .A:172 or .A:174 or .A:181 or .A:184 or .A:237 or .A:238 or .A:239; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside | Ligand Info | |||||
| Structure Description | Crystal structure of human galectin-3 CRD in complex with Methyl 2-O-(2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-b-D-talopyranoside | PDB:7RGX | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [19] |
| PDB Sequence |
MLIVPYNLPL
122 PGGVVPRMLI132 TILGTVKPNA142 NRIALDFQRG152 NDVAFHFNPR162 FNENNRRVIV 172 CNTKLDNNWG182 REERQSVFPF192 ESGKPFKIQV202 LVEPDHFKVA212 VNDAHLLQYN 222 HRVKKLNEIS232 KLGISGDIDL242 TSASYTMI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57I or .57I2 or .57I3 or :357I;style chemicals stick;color identity;select .A:143 or .A:144 or .A:158 or .A:160 or .A:161 or .A:162 or .A:165 or .A:172 or .A:174 or .A:181 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies | ||||
| REF 2 | Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction. J Am Chem Soc. 2005 Feb 16;127(6):1737-43. | ||||
| REF 3 | Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3. Biochem Biophys Res Commun. 2017 Jul 29;489(3):281-286. | ||||
| REF 4 | Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3. J Med Chem. 2022 Aug 25;65(16):11084-11099. | ||||
| REF 5 | Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors. J Med Chem. 2021 May 27;64(10):6634-6655. | ||||
| REF 6 | 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 7 | Taloside inhibitors of galectin-1 and galectin-3. Chem Biol Drug Des. 2012 Mar;79(3):339-46. | ||||
| REF 8 | Galectin-3-Binding Glycomimetics that Strongly Reduce Bleomycin-Induced Lung Fibrosis and Modulate Intracellular Glycan Recognition. Chembiochem. 2016 Sep 15;17(18):1759-70. | ||||
| REF 9 | A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model. J Med Chem. 2016 Sep 8;59(17):8141-7. | ||||
| REF 10 | Investigation of the Molecular Details of the Interactions of Selenoglycosides and Human Galectin-3. Int J Mol Sci. 2022 Feb 24;23(5):2494. | ||||
| REF 11 | Linear triazole-linked pseudo oligogalactosides as scaffolds for galectin inhibitor development. Chem Biol Drug Des. 2020 Oct;96(4):1123-1133. | ||||
| REF 12 | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C. JACS Au. 2021 Apr 1;1(4):484-500. | ||||
| REF 13 | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org Biomol Chem. 2019 Jan 31;17(5):1081-1089. | ||||
| REF 14 | Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies | ||||
| REF 15 | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions. ChemMedChem. 2019 Aug 20;14(16):1528-1536. | ||||
| REF 16 | Thermodynamic studies of halogen-bond interactions in galectin-3 | ||||
| REF 17 | Thermodynamic studies of halogen-bond interactions in galectin-3 | ||||
| REF 18 | Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors for Treatment of Fibrotic Disease. J Med Chem. 2022 Oct 13;65(19):12626-12638. | ||||
| REF 19 | Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia. J Med Chem. 2022 Apr 28;65(8):5975-5989. | ||||
| REF 20 | Thermodynamic studies of halogen-bond interactions in galectin-3 | ||||
| REF 21 | Molecular Recognition of a Thomsen-Friedenreich Antigen Mimetic Targeting Human Galectin-3. ChemMedChem. 2018 Oct 8;13(19):2030-2036. | ||||
| REF 22 | Thermodynamic studies of halogen-bond interactions in galectin-3 | ||||
| REF 23 | Controlling protein:ligand complex conformation through tuning of arginine-arene interactions: Synthetic and structural studies with 3-benzamido-2-sulfo-galactosides as galectin-3 ligands | ||||
| REF 24 | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity. J Med Chem. 2018 Feb 8;61(3):1164-1175. | ||||
| REF 25 | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J Am Chem Soc. 2019 Feb 6;141(5):2012-2026. | ||||
| REF 26 | Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-Pi, and Halogen Bond Interactions. ChemMedChem. 2018 Jan 22;13(2):133-137. | ||||
| REF 27 | Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3. J Am Chem Soc. 2010 Oct 20;132(41):14577-89. | ||||
| REF 28 | Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies | ||||
| REF 29 | Are crystallographic B-factors suitable for calculating protein conformational entropy?. Phys Chem Chem Phys. 2019 Aug 21;21(33):18149-18160. | ||||
| REF 30 | Thermodynamic studies of halogen-bond interactions in galectin-3 | ||||
| REF 31 | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3. Molecules. 2019 Dec 12;24(24):4554. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.