Receptor
PDB id Resolution Class Description Source Keywords
1KJR 1.55 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-3 CRD IN COMPLEX WIT DERIVATIVE OF N-ACETYLLACTOSAMINE HOMO SAPIENS ALL BETA SUGAR BINDING PROTEIN
Ref.: STRUCTURAL AND THERMODYNAMIC STUDIES ON CATION-PI INTERACTIONS IN LECTIN-LIGAND COMPLEXES: HIGH-AFFIN GALECTIN-3 INHIBITORS THROUGH FINE-TUNING OF AN ARGININE-ARENE INTERACTION. J.AM.CHEM.SOC. V. 127 1737 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEK GAL NAG A:500;
Valid;
none;
Kd = 0.88 uM
590.476 n/a FC=1C...
CL A:300;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ODY 1.15 Å NON-ENZYME: BINDING GALECTIN-3C IN COMPLEX WITH DITHIOGALACTOSIDE DERIVATIVE HOMO SAPIENS LECTIN CARBOHYDRATE-BINDING PROTEIN GALACTOSE-SPECIFIC LECGALACTOSIDE-BINDING PROTEIN GALBP IGE-6 BINDING PROTEIN LAMININ-BINDING PROTEIN LECTIN L-29 MAC-2 SUGAR BINDING
Ref.: SYSTEMATIC TUNING OF FLUORO-GALECTIN-3 INTERACTIONS THIODIGALACTOSIDE DERIVATIVES WITH SINGLE-DIGIT NM AND HIGH SELECTIVITY. J. MED. CHEM. V. 61 1164 2018
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 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
70% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 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 4XBN Kd = 93 uM GAL NAG n/a n/a
39 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
40 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
41 6FOF - LAT C12 H22 O11 C([C@@H]1[....
42 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
43 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
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: BEK GAL NAG; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 BEK GAL NAG 1 1
2 UNU GAL NAG 0.580645 0.827586
3 NLC 0.52381 0.789474
4 GAL NDG 0.52381 0.789474
5 NDG GAL 0.52381 0.789474
6 NAG FUC 0.477273 0.77193
7 GLA GAL NAG 0.473118 0.789474
8 MAN BMA NAG 0.473118 0.789474
9 CBS CBS 0.47191 0.842105
10 NDG NAG 0.47191 0.842105
11 CBS 0.47191 0.842105
12 NAG GDL 0.47191 0.842105
13 NAG GAL NAG 0.463918 0.842105
14 G6S NAG 0.458333 0.630137
15 NAG NAG NDG 0.451613 0.859649
16 NAG NAG NAG NAG NAG NAG NAG NAG 0.451613 0.859649
17 NAG NAG NAG NAG NAG NAG 0.451613 0.859649
18 NAG NAG NAG NAG NDG 0.451613 0.859649
19 NAG NAG NAG NDG 0.451613 0.859649
20 CTO 0.451613 0.859649
21 NAG NAG NAG NAG NAG 0.451613 0.859649
22 NDG NAG NAG NDG 0.451613 0.859649
23 NAG NAG NDG NAG 0.451613 0.859649
24 NDG NAG NAG NAG 0.451613 0.859649
25 NDG NAG NAG 0.451613 0.859649
26 GAL NAG FUC 0.443299 0.807018
27 FUC GAL NDG 0.443299 0.807018
28 FUC GAL NAG 0.443299 0.807018
29 NDG GAL FUC 0.443299 0.807018
30 FUL GAL NAG 0.443299 0.807018
31 NAG GAL FUC 0.443299 0.807018
32 DR2 0.443299 0.807018
33 GAL NAG GAL NAG GAL NAG 0.435644 0.859649
34 NAG GAL GAL NAG 0.435644 0.842105
35 HS2 0.418367 0.824561
36 GAL BGC NAG GAL 0.415842 0.789474
37 GCS GCS NAG 0.413462 0.766667
38 4U2 0.405172 0.830508
39 TCG 0.401961 0.769231
40 A2G GAL NAG FUC 0.4 0.859649
41 FUC GAL NAG A2G 0.4 0.859649
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ODY; Ligand: 9SK; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5ody.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3M3E GAL A2G NPO 28.9855
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