Receptor
PDB id Resolution Class Description Source Keywords
5DUW 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-4 N-TERMINAL CARBOHY RECOGNITION DOMAIN IN COMPLEX WITH LACTOSE-3'-SULFATE HOMO SAPIENS GALECTIN-4 LECTIN SULFATE SUGAR-BINDING PROTEIN SUGAR BIPROTEIN
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
5GO B:201;
A:201;
C:201;
D:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 510 uM
422.36 C12 H22 O14 S C([C@...
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 473 families.
1 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
2 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
3 5DUX Kd = 380 uM LAT 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 355 families.
1 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
2 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
3 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
4 5DUX Kd = 380 uM LAT FUC n/a n/a
50% Homology Family (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5NF9 Kd = 4.7 uM 8VW C22 H32 N2 O12 CC(=O)N[C@....
2 5E8A Kd = 0.034 uM 5KS C28 H30 F2 N6 O8 S c1cc(ccc1c....
3 1A3K - GAL NAG n/a n/a
4 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
5 4LBL Kd = 11 uM BGC SIA GAL n/a n/a
6 2NMN Kd = 260 uM GAL BGC n/a n/a
7 4R9B - LAT C12 H22 O11 C([C@@H]1[....
8 2NN8 Kd = 260 uM LAT C12 H22 O11 C([C@@H]1[....
9 4JC1 Kd = 50 uM TDG C12 H22 O10 S C([C@@H]1[....
10 4R9A - LAT C12 H22 O11 C([C@@H]1[....
11 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
12 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
13 4R9D - LAT C12 H22 O11 C([C@@H]1[....
14 1KJL Kd = 67 uM GAL NAG n/a n/a
15 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
16 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
17 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
18 4R9C - LAT C12 H22 O11 C([C@@H]1[....
19 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
20 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
21 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
22 3AYE - LAT C12 H22 O11 C([C@@H]1[....
23 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
24 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
25 2NMO Kd = 260 uM GAL BGC n/a n/a
26 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
27 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
28 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
29 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
30 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
31 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
32 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
33 2D6N - GAL NAG n/a n/a
34 2D6M - LBT C12 H22 O11 C([C@@H]1[....
35 2D6O - NAG GAL GAL NAG n/a n/a
36 4XBN Kd = 93 uM GAL NAG n/a n/a
37 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
38 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
39 5DG2 - GAL GLC n/a n/a
40 5EWS - GAL BGC n/a n/a
41 4XBL Kd = 340 uM GAL NAG n/a n/a
42 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
43 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
44 3OY8 Kd = 220 uM GAL GCO n/a n/a
45 2EAL - GAL NGA A2G n/a n/a
46 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
47 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
48 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
49 2ZHM - NAG GAL GAL NAG GAL n/a n/a
50 2EAK - LBT C12 H22 O11 C([C@@H]1[....
51 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
52 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
53 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
54 4XBQ Kd = 270 uM GAL NAG n/a n/a
55 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
56 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
57 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
58 3VKO - SIA GAL NAG n/a n/a
59 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
60 5T7T Kd = 2.1 uM GAL NAG n/a n/a
61 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
62 3WV6 - GAL BGC n/a n/a
63 3NV2 - GAL NDG n/a n/a
64 3NV4 - SIA GAL BGC n/a n/a
65 3NV3 - GAL NAG MAN n/a n/a
66 3WUD Kd = 41 uM GLC GAL n/a n/a
67 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
68 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
69 2GAL - GAL C6 H12 O6 C([C@@H]1[....
70 4GAL - GAL BGC n/a n/a
71 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
72 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
73 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
74 5GAL - NAG GAL n/a n/a
75 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
76 1GAN - NDG GAL n/a n/a
77 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
78 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
79 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
80 5DUX Kd = 380 uM LAT FUC n/a n/a
81 4WVV - LBT C12 H22 O11 C([C@@H]1[....
82 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
83 4YLZ Kd = 270 uM LAT NAG GAL n/a n/a
84 5CBL - LAT C12 H22 O11 C([C@@H]1[....
85 4YM2 Kd = 1400 uM SGA BGC n/a n/a
86 4YM3 Kd = 1900 uM LAT C12 H22 O11 C([C@@H]1[....
87 4YM1 Kd = 580 uM LAT FUC n/a n/a
88 1IS4 - LAT C12 H22 O11 C([C@@H]1[....
89 1WLD - GAL BGC n/a n/a
90 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
91 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
92 1SLB - NAG MAN GAL MAN MAN NAG GAL n/a n/a
93 1SLT - NDG GAL n/a n/a
94 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GO; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 5GO 1 1
2 SGA BGC 0.606557 0.901961
3 GLA GAL GAL 0.596774 0.66
4 GLA GAL BGC 0.596774 0.66
5 BGC GAL 0.578947 0.66
6 CBI 0.578947 0.66
7 GLA GLA 0.578947 0.66
8 B2G 0.578947 0.66
9 GLC BGC 0.578947 0.66
10 MAL MAL 0.578947 0.647059
11 GLC GAL 0.578947 0.66
12 BMA GAL 0.578947 0.66
13 GAL BGC 0.578947 0.66
14 GLA GAL 0.578947 0.66
15 CBK 0.578947 0.66
16 MAB 0.578947 0.66
17 BGC GLC 0.578947 0.66
18 BGC BMA 0.578947 0.66
19 N9S 0.578947 0.66
20 LBT 0.578947 0.66
21 BMA BMA 0.578947 0.66
22 GAL GLC 0.578947 0.66
23 LAT 0.578947 0.66
24 MAL 0.578947 0.66
25 BGC BGC BGC BGC 0.560606 0.66
26 BGC BGC BGC BGC BGC BGC BGC BGC 0.560606 0.66
27 GLC GAL GAL 0.540984 0.66
28 MLR 0.540984 0.66
29 MAN MAN BMA BMA BMA BMA 0.540984 0.66
30 BGC GLC GLC GLC GLC 0.540984 0.66
31 BGC BGC BGC BGC BGC BGC 0.540984 0.66
32 GLC GLC GLC GLC GLC 0.540984 0.66
33 BGC GLC GLC GLC 0.540984 0.66
34 CTT 0.540984 0.66
35 CE5 0.540984 0.66
36 GLC BGC BGC BGC BGC BGC 0.540984 0.66
37 GLA GAL GLC 0.540984 0.66
38 CTR 0.540984 0.66
39 BGC GLC GLC 0.540984 0.66
40 CE6 0.540984 0.66
41 BGC BGC BGC GLC 0.540984 0.66
42 BMA BMA BMA 0.540984 0.66
43 MAN BMA BMA BMA BMA 0.540984 0.66
44 DXI 0.540984 0.66
45 MT7 0.540984 0.66
46 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.540984 0.66
47 GLC BGC BGC BGC BGC 0.540984 0.66
48 B4G 0.540984 0.66
49 BMA BMA BMA BMA BMA BMA 0.540984 0.66
50 GLC GLC BGC 0.540984 0.66
51 MTT 0.540984 0.66
52 CEX 0.540984 0.66
53 BMA BMA BMA BMA BMA 0.540984 0.66
54 BMA MAN BMA 0.540984 0.66
55 BGC GLC GLC GLC GLC GLC GLC 0.540984 0.66
56 GAL GAL GAL 0.540984 0.66
57 GLC GLC GLC GLC GLC GLC GLC 0.540984 0.66
58 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.540984 0.66
59 CT3 0.540984 0.66
60 GLC GLC GLC GLC GLC GLC GLC GLC 0.540984 0.66
61 GLC BGC GLC 0.540984 0.66
62 CEY 0.540984 0.66
63 MAN BMA BMA 0.540984 0.66
64 CE8 0.540984 0.66
65 GLC BGC BGC 0.540984 0.66
66 GLC GLC BGC GLC GLC GLC GLC 0.540984 0.66
67 DEL 0.507937 0.647059
68 MAN BMA BMA BMA BMA BMA 0.507692 0.647059
69 BMA BMA BMA BMA BMA BMA MAN 0.507692 0.647059
70 BGC GLA GAL FUC 0.448718 0.647059
71 BMA BMA GLA BMA BMA 0.44 0.66
72 FUC GAL GLC 0.438356 0.647059
73 LAT FUC 0.438356 0.647059
74 GLC GAL FUC 0.438356 0.647059
75 FUC LAT 0.438356 0.647059
76 BGC GAL FUC 0.438356 0.647059
77 GLC GLC BGC XYS BGC XYS 0.432099 0.634615
78 GLC GLC GLC BGC 0.426667 0.66
79 BGC BGC XYS BGC 0.425 0.634615
80 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.421687 0.634615
81 BGC BGC BGC XYS BGC BGC 0.421687 0.634615
82 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.421687 0.634615
83 BGC BGC GLC 0.42029 0.66
84 BGC BGC BGC XYS BGC XYS XYS 0.409639 0.634615
85 GLC BGC BGC XYS BGC XYS XYS 0.409639 0.634615
86 BGC BGC XYS BGC XYS BGC XYS 0.409639 0.634615
87 BGC BGC BGC XYS GAL 0.404762 0.634615
88 GLC GLC FRU 0.4 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
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