Receptor
PDB id Resolution Class Description Source Keywords
5DUX 1.85 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-4 N-TERMINAL CARBOHY RECOGNITION DOMAIN IN COMPLEX WITH 2'-FUCOSYLLACTOSE HOMO SAPIENS GALECTIN-4 H-ANTIGEN 2-prime -FUCOSYLLACTOSE SUGAR-BINDING PROTSUGAR BINDING PROTEIN
Ref.: STRUCTURAL CHARACTERISATION OF HUMAN GALECTIN-4 N-T CARBOHYDRATE RECOGNITION DOMAIN IN COMPLEX WITH GLY LACTOSE, 3'-SULFO-LACTOSE, AND 2'-FUCOSYLLACTOSE. SCI REP V. 6 20289 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL C:201;
A:201;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
FMT D:203;
 Invalid;
 none;
 submit data
46.025 C H2 O2 C(=O)...
BGC GAL FUC E:1;
F:1;
 Valid;
Valid;
 none;
none;
 Kd = 380 uM
488.439 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DUX 1.85 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-4 N-TERMINAL CARBOHY RECOGNITION DOMAIN IN COMPLEX WITH 2'-FUCOSYLLACTOSE HOMO SAPIENS GALECTIN-4 H-ANTIGEN 2-prime -FUCOSYLLACTOSE SUGAR-BINDING PROTSUGAR BINDING PROTEIN
Ref.: STRUCTURAL CHARACTERISATION OF HUMAN GALECTIN-4 N-T CARBOHYDRATE RECOGNITION DOMAIN IN COMPLEX WITH GLY LACTOSE, 3'-SULFO-LACTOSE, AND 2'-FUCOSYLLACTOSE. SCI REP V. 6 20289 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5DUW Kd = 510 uM BGC SGA n/a n/a
2 5DUV Kd = 1300 uM BGC GAL n/a n/a
3 5DUX Kd = 380 uM BGC GAL FUC n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 3I8T Kd = 600 uM GLC GAL n/a n/a
2 5DUW Kd = 510 uM BGC SGA n/a n/a
3 5DUV Kd = 1300 uM BGC GAL n/a n/a
4 5DUX Kd = 380 uM BGC GAL FUC n/a n/a
50% Homology Family (141)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5NF9 Kd = 4.7 uM 8VW C22 H32 N2 O12 CC(=O)N[C@....
2 6Y78 - BGC GAL n/a n/a
3 5E8A Kd = 0.034 uM 5KS C28 H30 F2 N6 O8 S c1cc(ccc1c....
4 6QLQ Kd = 31 uM J4E C21 H22 F N3 O4 S Cc1ccc(cc1....
5 1A3K - NAG GAL n/a n/a
6 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
7 6RHM - J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
8 6Q0Q Kd = 535 mM P8G C25 H40 N6 O16 CO[C@H]1[C....
9 4LBL Kd = 11 uM BGC GAL SIA n/a n/a
10 6I77 Kd = 11 uM H5Q C21 H20 F4 N4 O4 S Cc1ccc(cc1....
11 6Y4C - BGC GAL n/a n/a
12 2NMN Kd = 260 uM BGC GAL n/a n/a
13 4R9B - BGC GAL n/a n/a
14 6RHL - J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
15 2NN8 Kd = 260 uM BGC GAL n/a n/a
16 6QLP Kd = 22 uM J3Q C21 H20 F3 N3 O4 S Cc1ccc(cc1....
17 4JC1 Kd = 50 uM YIO GAL n/a n/a
18 4R9A - BGC GAL n/a n/a
19 6QLS Kd = 15 uM HRK C20 H27 N3 O9 S c1ccc(cc1)....
20 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
21 5ODY Kd = 4 nM 9SK C30 H28 F5 N3 O11 S c1cc(c(c2c....
22 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
23 4R9D - BGC GAL n/a n/a
24 6QLR Kd = 8.8 uM J4N C21 H21 F2 N3 O4 S Cc1ccc(cc1....
25 1KJL Kd = 67 uM NAG GAL n/a n/a
26 6QLU Kd = 5.2 uM J62 C22 H24 F N3 O4 S Cc1ccc(cc1....
27 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
28 2XG3 Kd = 18.2 uM NAG GAL UNU n/a n/a
29 4LBJ Kd = 0.39 uM BGC GAL NAG GAL n/a n/a
30 6QLN Kd = 88 uM J5Q C21 H22 F N3 O4 S Cc1ccc(cc1....
31 4R9C - BGC GAL n/a n/a
32 6I74 Kd = 3.4 uM H5Z C21 H18 F5 N3 O4 S Cc1ccc(cc1....
33 3ZSJ Kd = 231 uM BGC GAL n/a n/a
34 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
35 1KJR Kd = 0.88 uM NAG GAL BEK n/a n/a
36 6EOL Kd = 0.037 uM BKH C20 H16 Cl2 F3 N3 O4 S c1cc(c(cc1....
37 6KXB Kd ~ 1300 uM GTR ADA ADA n/a n/a
38 6I78 Kd = 18 uM H5H C22 H22 F4 N4 O4 S Cc1ccc(cc1....
39 6Q17 Kd = 972 mM P8J C16 H27 N3 O11 CO[C@H]1[C....
40 6QGE Kd = 0.000000064 M J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
41 6G0V Kd = 166 uM EGZ C18 H25 N O13 S C1[C@H](NC....
42 3AYE - BGC GAL n/a n/a
43 6QLT Kd = 23 uM J5W C21 H22 F N3 O4 S Cc1ccc(cc1....
44 6EOG Kd = 1.6 uM BKK C20 H17 Cl F3 N3 O4 S c1cc(cc(c1....
45 6KXA Kd ~ 1700 uM GTR ADA n/a n/a
46 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
47 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
48 6QGF Kd = 0.000000064 M J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
49 6I76 Kd = 8.5 uM H5N C21 H18 F4 N6 O4 S Cc1ccc(cc1....
50 2NMO Kd = 260 uM BGC GAL n/a n/a
51 3AYC Kd = 57 uM BGC GAL SIA NGA GAL n/a n/a
52 4JCK Kd = 4.3 mM TWJ SDY n/a n/a
53 5NFA Kd = 5.6 uM TVD TVM n/a n/a
54 4LBK Kd = 0.32 uM BGC GAL NAG GAL n/a n/a
55 5OAX Kd = 27 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
56 4RL7 - BGC GAL n/a n/a
57 6QLO Kd = 92 uM J5E C21 H21 F2 N3 O4 S Cc1ccc(cc1....
58 3AYD Kd = 65 uM A2G NPO GAL n/a n/a
59 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
60 6I75 Kd = 23 uM H5T C21 H19 F4 N3 O5 S Cc1ccc(cc1....
61 6L68 - ALL C6 H12 O6 C([C@@H]1[....
62 1G86 - NEQ C6 H7 N O2 CCN1C(=O)C....
63 6L6C - 64K C5 H10 O5 C1[C@H]([C....
64 6L6B - FUL C6 H12 O5 C[C@H]1[C@....
65 1QKQ - MAN C6 H12 O6 C([C@@H]1[....
66 1HDK - PMB C6 H5 Hg O3 S c1cc(ccc1S....
67 6QRN - RIP C5 H10 O5 C1[C@H]([C....
68 6L64 - BGC C6 H12 O6 C([C@@H]1[....
69 6L6D - NGA C8 H15 N O6 CC(=O)N[C@....
70 2D6N - NAG GAL n/a n/a
71 2D6M - GLC GAL n/a n/a
72 2D6O - NAG GAL NAG GAL n/a n/a
73 4XBN Kd = 93 uM NAG GAL n/a n/a
74 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
75 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
76 5DG2 - GLC GAL n/a n/a
77 5EWS - BGC GAL n/a n/a
78 5NM1 - GLC GAL n/a n/a
79 5NLD - GLC GAL n/a n/a
80 5NMJ - GLC GAL n/a n/a
81 5NLH - GLC GAL n/a n/a
82 5NLE - GLC GAL n/a n/a
83 4XBL Kd = 340 uM NAG GAL n/a n/a
84 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
85 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
86 3OY8 Kd = 220 uM GCO GAL n/a n/a
87 2EAL - GAL NGA A2G n/a n/a
88 2ZHL Kd = 3 uM NAG GAL NAG GAL n/a n/a
89 2ZHK Kd = 3 uM NAG GAL NAG GAL n/a n/a
90 2ZHN - NAG GAL NAG GAL NAG GAL n/a n/a
91 2ZHM - NAG GAL NAG GAL n/a n/a
92 2EAK - GLC GAL n/a n/a
93 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
94 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
95 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
96 4XBQ Kd = 270 uM NAG GAL n/a n/a
97 6A62 - BGC GAL n/a n/a
98 6A64 - BGC GAL n/a n/a
99 6A63 - BGC GAL n/a n/a
100 5T7S Kd = 3.1 uM GLC GAL n/a n/a
101 4BMB Ka = 13000 M^-1 BGC GAL n/a n/a
102 5T7I Kd = 0.33 uM BGC GAL NAG GAL n/a n/a
103 3VKO - NAG GAL SIA n/a n/a
104 4BME Ka = 13000 M^-1 GLC GAL n/a n/a
105 6W4Z Kd = 9.17 uM SZS C17 H22 O9 CO[C@H]1[C....
106 5T7T Kd = 2.1 uM NAG GAL n/a n/a
107 6N3R - GAL C6 H12 O6 C([C@@H]1[....
108 3I8T Kd = 600 uM GLC GAL n/a n/a
109 3WV6 - BGC GAL n/a n/a
110 3NV2 - NDG GAL n/a n/a
111 3NV4 - BGC GAL SIA n/a n/a
112 3NV3 - MAN NAG GAL n/a n/a
113 6LJQ - BGC GAL n/a n/a
114 3WUD Kd = 41 uM GLC GAL n/a n/a
115 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
116 4UW6 - VV7 C69 H77 N20 O39 c1c(cc(cc1....
117 2GAL - GAL C6 H12 O6 C([C@@H]1[....
118 4GAL - BGC GAL n/a n/a
119 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
120 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
121 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
122 5GAL - NAG GAL n/a n/a
123 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
124 1A78 - YIO GAL n/a n/a
125 5DUW Kd = 510 uM BGC SGA n/a n/a
126 5DUV Kd = 1300 uM BGC GAL n/a n/a
127 5DUX Kd = 380 uM BGC GAL FUC n/a n/a
128 4WVV - GLC GAL n/a n/a
129 4WVW - GLC GAL SIA n/a n/a
130 4YLZ Kd = 270 uM BGC GAL NAG GAL n/a n/a
131 5CBL - BGC GAL n/a n/a
132 4YM0 Kd = 510 uM BGC GAL NAG GAL n/a n/a
133 4YM2 Kd = 1400 uM BGC GAL n/a n/a
134 4YM3 Kd = 1900 uM BGC GAL n/a n/a
135 4YM1 Kd = 580 uM BGC GAL FUC n/a n/a
136 1IS4 - BGC GAL n/a n/a
137 1WLD - BGC GAL n/a n/a
138 6FOF - BGC GAL n/a n/a
139 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
140 5NF7 Kd = 37.5 uM TVD GAL n/a n/a
141 1SLA - NAG BMA MAN MAN NAG GAL NAG GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL FUC; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GAL BGC FUC 1 1
2 BGC GAL FUC 1 1
3 BGC GAL FUC GLA 0.735294 1
4 NAG GAL FUC A2G 0.695652 0.73913
5 BGC GAL NAG GAL FUC 0.675 0.73913
6 BGC GAL NAG GAL FUC FUC 0.642857 0.723404
7 BGC GAL FUC A2G 0.617284 0.73913
8 XYS GAL FUC 0.605634 0.971429
9 NDG GAL FUC FUC 0.605263 0.693878
10 NDG FUC GAL FUC 0.6 0.723404
11 NAG GAL FUC FUC 0.6 0.723404
12 NAG GAL FUC 0.594595 0.73913
13 GLC BGC FUC GAL 0.588235 1
14 BGC FUC GAL 0.588235 1
15 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.970588
16 MAN BMA BMA BMA BMA BMA BMA 0.571429 0.970588
17 GLC GLC GLC GLC BGC GLC GLC 0.571429 0.970588
18 GLA NAG GAL FUC 0.5625 0.73913
19 MAG GAL FUC FUC 0.558442 0.708333
20 MAG FUC GAL FUC 0.558442 0.708333
21 GAL NAG GAL FUC FUC 0.554217 0.723404
22 GLC GAL NAG GAL FUC GLA 0.544444 0.73913
23 BHE 0.540541 0.790698
24 NAG GAL FUC GLA 0.536585 0.73913
25 GLC GLC AC1 0.536232 0.767442
26 4YA 0.534247 0.790698
27 BGC GAL GLA 0.529412 0.970588
28 GAL FUC GAL 0.528571 1
29 GLC GAL NAG GAL FUC A2G 0.515789 0.693878
30 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.511111 0.673469
31 GAL NAG GAL FUC 0.505882 0.708333
32 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.970588
33 BGC GLC GLC 0.5 0.970588
34 BGC GAL NGA 0.493506 0.755556
35 ACG 0.48913 0.717391
36 GLC BGC G6D ACI 0.488372 0.755556
37 BGC GLC AGL GLC GLC GLC 0.488095 0.73913
38 BGC GAL NGA GAL 0.4875 0.755556
39 NAG FUC GAL 0.487179 0.73913
40 GLC GLC G6D ACI 0.483146 0.723404
41 BMA BMA BMA BMA 0.479452 0.914286
42 FUC GAL 0.477612 0.970588
43 BGC GAL NAG GAL 0.47561 0.755556
44 GLC GLC GLC GLC GLC 0.473684 0.970588
45 BGC GLC GLC GLC 0.473684 0.970588
46 MAN MAN MAN GLC 0.472973 0.970588
47 MBG GLA 0.46875 0.971429
48 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.467532 0.970588
49 BMA BMA BMA BMA GLA 0.467532 0.970588
50 GLC GLC GLC G6D ACI GLC GLC 0.466667 0.755556
51 BGC BGC XYS GAL 0.4625 0.916667
52 GLC GLC AGL HMC GLC 0.462366 0.723404
53 GLC GLC G6D GLC ACI GLC 0.462366 0.723404
54 GLC GLC AC1 GLC GLC GLC 0.462366 0.723404
55 BGC GAL SIA NGA GAL FUC 0.461538 0.653846
56 BGC FUC GAL FUC A2G 0.460674 0.723404
57 NAG NON FUC GAL FUC 0.457447 0.618182
58 GLC GLC AGL HMC 0.456522 0.73913
59 GAL NAG FUC GAL 0.453488 0.73913
60 BGC GAL GLA NGA GAL 0.453488 0.755556
61 NDG GAL 0.452055 0.607143
62 BGC FUC GAL NAG GAL 0.451613 0.73913
63 BGC DAF 0.451219 0.755556
64 BGC GAL NAG 0.451219 0.755556
65 ARE 0.446809 0.755556
66 AAO 0.446809 0.755556
67 NAG FUC 0.445946 0.717391
68 GLC GLC FRU 0.444444 0.846154
69 BGC GAL GLA NGA 0.44186 0.755556
70 GAL GLC GLD ACI 0.44186 0.755556
71 GAL FUC A2G 0.439024 0.73913
72 G2F SHG BGC BGC 0.438356 0.868421
73 NAG GAL 0.438356 0.755556
74 BGC BGC BGC XYS XYS GAL GAL 0.438202 0.916667
75 TXT 0.436782 0.790698
76 BGC FUC GAL NAG 0.433333 0.73913
77 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.432432 0.942857
78 BGC SGA 0.432432 0.647059
79 GAL FUC NGA 0.428571 0.708333
80 GAL FUC 0.428571 0.942857
81 BGC Z9D 0.428571 0.942857
82 BGC BGC BGC XYS BGC XYS GAL 0.428571 0.916667
83 MGL GAL 0.426471 0.971429
84 ABC 0.424242 0.717391
85 BGC GLA GAL 0.424242 0.970588
86 BGC BGC BGC XYS BGC XYS 0.423529 0.916667
87 GLC GLC GLC AC1 0.422222 0.723404
88 GLC GLC GLC GLC GLC GLC AC1 0.422222 0.723404
89 HSH GLA FUC 0.421687 0.790698
90 GLC GAL EMB GAL MEC 0.421053 0.641509
91 GTR RAM GTR RAM GTR RAM 0.419753 0.692308
92 BGC GLC AC1 GLC GLC GLC AC1 0.419355 0.723404
93 BGC G6D GLC ACI G6D ACI 0.419355 0.723404
94 GLC GLC GLC DAF DAF 0.419355 0.723404
95 BGC BGC BGC XYS 0.416667 0.916667
96 NAG FUC GAL FUC A2G 0.414894 0.693878
97 NAG GAL FUC FUC A2G 0.414894 0.693878
98 AOG FUC 0.414634 0.653846
99 OPM MAN MAN 0.414634 0.829268
100 BMA MAN MAN MAN 0.414634 0.944444
101 BGC BGC BGC BGC BGC XYS 0.413793 0.916667
102 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.413793 0.916667
103 GLC AGL HMC 0.413793 0.73913
104 MAN MAN MAN MAN MAN MAN MAN 0.413793 0.970588
105 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.413793 0.916667
106 RAM MAN GLA ABE RAM MAN GLA 0.411765 0.894737
107 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.410526 0.916667
108 BGC BGC BGC XYS BGC XYS XYS GAL 0.410526 0.916667
109 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.408163 0.755556
110 AIG FUC 0.407407 0.653846
111 MAN BMA MAN MAN MAN MAN MAN 0.406593 0.971429
112 BGC BGC XYS XYS GAL 0.406593 0.916667
113 BGC GAL NAG NAG GAL GAL 0.40625 0.708333
114 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.40404 0.755556
115 BGC BGC BGC XYS BGC XYS XYS 0.402299 0.916667
116 GLA NAG FUC GAL 0.402174 0.723404
117 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.402062 0.68
118 MAN BMA BMA 0.4 0.916667
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL FUC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GAL FUC 0.9615
2 NDG GAL FUC 0.9106
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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