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 510 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 391 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 (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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 5ODY Kd = 7.5 nM 9SK C30 H28 F5 N3 O11 S c1cc(c(c2c....
13 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
14 4R9D - LAT C12 H22 O11 C([C@@H]1[....
15 1KJL Kd = 67 uM GAL NAG n/a n/a
16 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
17 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
18 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
19 4R9C - LAT C12 H22 O11 C([C@@H]1[....
20 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
21 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
22 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
23 6EOL Kd = 0.037 uM BKH C20 H16 Cl2 F3 N3 O4 S c1cc(c(cc1....
24 6G0V Kd = 166 uM EGZ C18 H25 N O13 S C1[C@H](NC....
25 3AYE - LAT C12 H22 O11 C([C@@H]1[....
26 6EOG Kd = 1.6 uM BKK C20 H17 Cl F3 N3 O4 S c1cc(cc(c1....
27 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
28 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
29 2NMO Kd = 260 uM GAL BGC n/a n/a
30 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
31 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
32 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
33 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
34 5OAX Kd = 12 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
35 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
36 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
37 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
38 1G86 - NEQ C6 H7 N O2 CCN1C(=O)C....
39 1QKQ - MAN C6 H12 O6 C([C@@H]1[....
40 1HDK - PMB C6 H5 Hg O3 S c1cc(ccc1S....
41 2D6N - GAL NAG n/a n/a
42 2D6M - LBT C12 H22 O11 C([C@@H]1[....
43 2D6O - NAG GAL GAL NAG n/a n/a
44 4XBN Kd = 93 uM GAL NAG n/a n/a
45 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
46 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
47 5DG2 - GAL GLC n/a n/a
48 5EWS - GAL BGC n/a n/a
49 5NM1 - LBT C12 H22 O11 C([C@@H]1[....
50 5NLD - LBT C12 H22 O11 C([C@@H]1[....
51 5NMJ - LBT C12 H22 O11 C([C@@H]1[....
52 5NLH - LBT C12 H22 O11 C([C@@H]1[....
53 5NLE - LBT C12 H22 O11 C([C@@H]1[....
54 4XBL Kd = 340 uM GAL NAG n/a n/a
55 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
56 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
57 3OY8 Kd = 220 uM GAL GCO n/a n/a
58 2EAL - GAL NGA A2G n/a n/a
59 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
60 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
61 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
62 2ZHM - NAG GAL GAL NAG GAL n/a n/a
63 2EAK - LBT C12 H22 O11 C([C@@H]1[....
64 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
65 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
66 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
67 4XBQ Kd = 270 uM GAL NAG n/a n/a
68 6A62 - LAT C12 H22 O11 C([C@@H]1[....
69 6A64 - LAT C12 H22 O11 C([C@@H]1[....
70 6A63 - LAT C12 H22 O11 C([C@@H]1[....
71 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
72 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
73 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
74 3VKO - SIA GAL NAG n/a n/a
75 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
76 5T7T Kd = 2.1 uM GAL NAG n/a n/a
77 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
78 3WV6 - GAL BGC n/a n/a
79 3NV2 - GAL NDG n/a n/a
80 3NV4 - SIA GAL BGC n/a n/a
81 3NV3 - GAL NAG MAN n/a n/a
82 3WUD Kd = 41 uM GLC GAL n/a n/a
83 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
84 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
85 2GAL - GAL C6 H12 O6 C([C@@H]1[....
86 4GAL - GAL BGC n/a n/a
87 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
88 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
89 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
90 5GAL - NAG GAL n/a n/a
91 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
92 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
93 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
94 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
95 5DUX Kd = 380 uM LAT FUC n/a n/a
96 4WVV - LBT C12 H22 O11 C([C@@H]1[....
97 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
98 4YLZ Kd = 270 uM LAT NAG GAL n/a n/a
99 5CBL - LAT C12 H22 O11 C([C@@H]1[....
100 4YM0 Kd = 510 uM LAT NAG GAL n/a n/a
101 4YM2 Kd = 1400 uM SGA BGC n/a n/a
102 4YM3 Kd = 1900 uM LAT C12 H22 O11 C([C@@H]1[....
103 4YM1 Kd = 580 uM LAT FUC n/a n/a
104 1IS4 - LAT C12 H22 O11 C([C@@H]1[....
105 1WLD - GAL BGC n/a n/a
106 6FOF - LAT C12 H22 O11 C([C@@H]1[....
107 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
108 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
109 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GO; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 5GO 1 1
2 SGA BGC 0.77193 0.960784
3 GLA GAL GAL 0.596774 0.66
4 BGC GAL 0.578947 0.66
5 GLA GLA 0.578947 0.66
6 CBK 0.578947 0.66
7 LAT 0.578947 0.66
8 CBI 0.578947 0.66
9 GLC GAL 0.578947 0.66
10 BMA GAL 0.578947 0.66
11 B2G 0.578947 0.66
12 LBT 0.578947 0.66
13 N9S 0.578947 0.66
14 BGC BMA 0.578947 0.66
15 GAL BGC 0.578947 0.66
16 MAL 0.578947 0.66
17 MAB 0.578947 0.66
18 GLA GAL 0.578947 0.66
19 BGC BGC BGC BGC BGC BGC BGC BGC 0.560606 0.66
20 BGC BGC BGC BGC BGC 0.540984 0.66
21 BGC BGC BGC 0.540984 0.66
22 BGC BGC GLC 0.540984 0.66
23 GLC BGC BGC BGC BGC 0.540984 0.66
24 CTT 0.540984 0.66
25 MAN MAN BMA BMA BMA BMA 0.540984 0.66
26 GLC GLC BGC 0.540984 0.66
27 BMA BMA BMA BMA BMA BMA 0.540984 0.66
28 MT7 0.540984 0.66
29 BGC BGC BGC BGC BGC BGC 0.540984 0.66
30 BGC GLC GLC GLC 0.540984 0.66
31 CT3 0.540984 0.66
32 GLA GAL GLC 0.540984 0.66
33 GLA GAL BGC 0.540984 0.66
34 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.540984 0.66
35 CE6 0.540984 0.66
36 CEY 0.540984 0.66
37 B4G 0.540984 0.66
38 BMA MAN BMA 0.540984 0.66
39 GLC BGC BGC 0.540984 0.66
40 MTT 0.540984 0.66
41 MAN BMA BMA BMA BMA BMA 0.540984 0.66
42 BGC GLC GLC 0.540984 0.66
43 MLR 0.540984 0.66
44 GLC GAL GAL 0.540984 0.66
45 CEX 0.540984 0.66
46 GLC GLC GLC GLC GLC 0.540984 0.66
47 DXI 0.540984 0.66
48 GLC BGC GLC 0.540984 0.66
49 CE5 0.540984 0.66
50 BGC BGC BGC BGC 0.540984 0.66
51 BGC GLC GLC GLC GLC GLC GLC 0.540984 0.66
52 GAL GAL GAL 0.540984 0.66
53 CE8 0.540984 0.66
54 BGC GLC GLC GLC GLC 0.540984 0.66
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.540984 0.66
56 BMA BMA BMA 0.540984 0.66
57 GLC BGC BGC BGC BGC BGC 0.540984 0.66
58 CTR 0.540984 0.66
59 BMA BMA BMA BMA BMA 0.540984 0.66
60 MAN BMA BMA 0.540984 0.66
61 MAN BMA BMA BMA BMA 0.540984 0.66
62 GLC BGC BGC BGC 0.540984 0.66
63 BGC BGC BGC GLC 0.540984 0.66
64 DEL 0.507937 0.647059
65 XYT 0.485294 0.754717
66 BMA BMA BMA BMA 0.471429 0.627451
67 BGC GLA GAL FUC 0.448718 0.647059
68 BMA BMA GLA BMA BMA 0.44 0.66
69 8B7 0.438356 0.647059
70 GLC GAL FUC 0.438356 0.647059
71 FUC GAL GLC 0.438356 0.647059
72 BGC GAL FUC 0.438356 0.647059
73 LAT FUC 0.438356 0.647059
74 GLC GLC GLC BGC 0.426667 0.66
75 BGC BGC XYS BGC 0.425 0.634615
76 BGC BGC BGC XYS BGC BGC 0.421687 0.634615
77 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.421687 0.634615
78 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.421687 0.634615
79 BGC BGC BGC XYS BGC XYS XYS 0.409639 0.634615
80 BGC BGC XYS BGC XYS BGC XYS 0.409639 0.634615
81 GLC BGC BGC XYS BGC XYS XYS 0.409639 0.634615
82 BGC BGC BGC XYS GAL 0.404762 0.634615
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback