Receptor
PDB id Resolution Class Description Source Keywords
5NFB 1.59 Å NON-ENZYME: BINDING STRUCTURE OF GALECTIN-3 CRD IN COMPLEX WITH COMPOUND 4 HOMO SAPIENS GALECTIN-3 CRD CATION-PI INTERACTIONS SUGAR BINDING PROTEI
Ref.: BIOPHYSICAL AND STRUCTURAL CHARACTERIZATION OF MONO/DI-ARYLATED LACTOSAMINE DERIVATIVES INTERACTIO HUMAN GALECTIN-3. BIOCHEM. BIOPHYS. RES. V. 489 281 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8VT A:301;
Valid;
none;
Kd = 0.77 uM
636.644 C30 H40 N2 O13 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NFB 1.59 Å NON-ENZYME: BINDING STRUCTURE OF GALECTIN-3 CRD IN COMPLEX WITH COMPOUND 4 HOMO SAPIENS GALECTIN-3 CRD CATION-PI INTERACTIONS SUGAR BINDING PROTEI
Ref.: BIOPHYSICAL AND STRUCTURAL CHARACTERIZATION OF MONO/DI-ARYLATED LACTOSAMINE DERIVATIVES INTERACTIO HUMAN GALECTIN-3. BIOCHEM. BIOPHYS. RES. V. 489 281 2017 COMMUN.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
2 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 4XBN Kd = 93 uM GAL NAG n/a n/a
34 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
35 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
36 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
37 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
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: 8VT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 8VT 1 1
2 8VQ 0.819149 0.981481
3 8VW 0.704082 0.981481
4 8VZ 0.41 0.907407
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NFB; Ligand: 8VT; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 5nfb.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00003989 0.40699 None
2 3QRC SCR 0.000003623 0.56291 1.91083
3 5HCF BGC 0.003881 0.41288 2.27273
4 5AIG VPR 0.0002545 0.42057 2.84091
5 1YMT DR9 0.03083 0.41053 2.84091
6 5H2D ERG 0.02468 0.40446 2.84091
7 5HES 032 0.02498 0.41084 3.90879
8 1KGI T4A 0.02143 0.40673 3.93701
9 4YZC STU 0.01091 0.43374 3.97727
10 4CLI 5P8 0.04807 0.41133 3.97727
11 4TWL ASC 0.008335 0.40682 3.97727
12 5X7Q GLC GLC GLC GLC GLC 0.002624 0.4208 4.54545
13 5X7Q GLC GLC GLC GLC 0.002557 0.42063 4.54545
14 5J3Z 6FQ 0.01104 0.40557 4.54545
15 3MTX PGT 0.004982 0.4509 4.63576
16 4QRH 0O2 0.01471 0.41935 5.11364
17 1OJK GLC BGC 0.01019 0.40174 5.11364
18 2I74 MAN MAN MAN MAN 0.001347 0.4232 5.68182
19 3JRS A8S 0.01244 0.41839 5.68182
20 3Q8G PEE 0.004069 0.47148 6.25
21 4ZU5 THM 0.01305 0.40921 6.25
22 12AS AMP 0.04391 0.40075 6.25
23 1UMZ BGC BGC XYS BGC XYS GAL 0.0004642 0.42153 7.38636
24 1URX AAL GAL AAL GLA 0.0119 0.41274 7.38636
25 1M15 ADP 0.004593 0.46219 7.95455
26 1M15 ARG 0.004593 0.46219 7.95455
27 3K4Z CBI 0.0008797 0.46062 7.95455
28 4L4J NAG NAG BMA MAN NAG 0.0003544 0.47466 8.52273
29 2BOS GLA GAL 0.001228 0.42274 8.82353
30 2BOS GLA GAL GLC 0.001469 0.41887 8.82353
31 4D1J DGJ 0.002835 0.41736 9.09091
32 1GQG DCD 0.01583 0.41435 9.09091
33 1QM5 GLC GLC GLC PO4 SGC GLC 0.03209 0.40448 10.2273
34 1QM5 PLP 0.04527 0.40448 10.2273
35 4Q0L V14 0.004914 0.44747 10.7955
36 1U0A BGC BGC BGC BGC 0.0003165 0.40548 10.7955
37 2DIO EOD 0.0131 0.40071 11.3636
38 4IGH ORO 0.001934 0.50007 13.6364
39 4IGH 1EA 0.001934 0.50007 13.6364
40 4IGH FMN 0.001934 0.50007 13.6364
41 5KEW 6SB 0.003387 0.40543 13.8298
42 1I82 BGC BGC 0.002194 0.4129 17.0455
43 5JSP DQY 0.001745 0.41807 18.408
44 3M3E GAL A2G NPO 0.00000001575 0.70442 24.8447
45 1QKQ MAN 0.00000002307 0.70711 33.8028
46 3VV1 GAL FUC 0.00000000004696 0.84026 37.5
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