Receptor
PDB id Resolution Class Description Source Keywords
4WVW 1.47 Å NON-ENZYME: BINDING CHICKEN GALECTIN-8 N-TERMINAL DOMAIN COMPLEXED WITH 3'-SIALY GALLUS GALLUS LECTIN CARBOHYDRATE RECOGNITION DOMAIN SUGAR BINDING PROTE
Ref.: COMBINING CRYSTALLOGRAPHY AND HYDROGEN-DEUTERIUM EX STUDY GALECTIN-LIGAND COMPLEXES. CHEMISTRY V. 21 13558 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:202;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
SLT A:201;
Valid;
none;
submit data
633.551 C23 H39 N O19 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WVW 1.47 Å NON-ENZYME: BINDING CHICKEN GALECTIN-8 N-TERMINAL DOMAIN COMPLEXED WITH 3'-SIALY GALLUS GALLUS LECTIN CARBOHYDRATE RECOGNITION DOMAIN SUGAR BINDING PROTE
Ref.: COMBINING CRYSTALLOGRAPHY AND HYDROGEN-DEUTERIUM EX STUDY GALECTIN-LIGAND COMPLEXES. CHEMISTRY V. 21 13558 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4WVV - LBT C12 H22 O11 C([C@@H]1[....
2 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
2 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
3 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
4 3VKO - SIA GAL NAG n/a n/a
5 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
6 5T7T Kd = 2.1 uM GAL NAG n/a n/a
7 4WVV - LBT C12 H22 O11 C([C@@H]1[....
8 4WVW - SLT C23 H39 N O19 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: SLT; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 SLT 1 1
2 BGC SIA GAL 0.829787 0.98
3 SIA GAL BGC 0.829787 0.98
4 SIA GAL GLC 0.829787 0.98
5 GAL BGC SIA 0.829787 0.98
6 GLA GLC SIA 0.829787 0.98
7 BGC GAL SIA 0.829787 0.98
8 4U2 0.827957 0.960784
9 SIA SIA GLA BGC 0.722222 0.924528
10 BGC SIA SIA GAL 0.722222 0.924528
11 MN0 GAL GLC 0.705882 0.941176
12 BGC GAL SIA SIA GAL NGA 0.702703 0.942308
13 BGC GAL SIA NGA GAL SIA 0.702703 0.942308
14 4U0 0.696078 0.98
15 NAG SIA GAL 0.686275 0.942308
16 SIA SIA GAL NGA GAL 0.65812 0.924528
17 BGC GAL SIA NGA GAL 0.652174 0.942308
18 GAL NGA GAL BGC SIA 0.652174 0.942308
19 GAL NGA SIA GAL BGC 0.652174 0.942308
20 SIA GAL BGC NGA GAL 0.652174 0.942308
21 SIA GAL BGC NGA 0.637168 0.942308
22 GAL BGC SIA NGA 0.637168 0.942308
23 BGC GAL SIA NGA 0.637168 0.942308
24 SIA GAL A2G 0.628571 0.942308
25 NGA GAL SIA 0.628571 0.942308
26 NAG GAL NGC 0.627273 0.942308
27 GAL SIA NGA GAL SIA 0.621622 0.942308
28 SIA GAL NAG 0.62037 0.890909
29 BGC GAL NAG SIA GAL 0.613445 0.924528
30 SIA GAL NAG GAL GLC 0.613445 0.924528
31 SIA GAL NAG GAL BGC 0.613445 0.924528
32 SIA GAL NGS 0.596491 0.742424
33 4U1 0.581818 0.942308
34 GAL SIA 0.575758 0.98
35 SIA GAL NAG GAL 0.575221 0.924528
36 SIA GAL NAG SIA 0.573913 0.924528
37 NAG FUC SIA GAL 0.57265 0.942308
38 SIA GAL NAG FUC 0.57265 0.942308
39 SIA GAL NDG FUC 0.57265 0.942308
40 SIA GLA NAG FUC 0.57265 0.942308
41 NDG FUC SIA GAL 0.57265 0.942308
42 FUC NDG GAL SIA 0.57265 0.942308
43 SIA GAL SIA GLC NGA 0.566929 0.924528
44 SIA GAL SIA BGC NGA 0.566929 0.924528
45 GAL SIA NGA GAL 0.565217 0.942308
46 SIA GAL NGA GAL 0.565217 0.942308
47 SIA GAL NDG SIA 0.560345 0.890909
48 SIA SIA GAL NGA GAL SIA 0.556452 0.924528
49 SIA GAL MAG FUC 0.546219 0.90566
50 NAG GAL SIA 0.539823 0.924528
51 SIA GAL NGA 0.530973 0.942308
52 GAL NAG SIA GAL 0.520661 0.924528
53 SIA GLA NGS FUC 0.515625 0.742424
54 SIA 2FG 0.514286 0.907407
55 SIA NAG GAL GAL 0.512605 0.924528
56 GAL NGA GAL SIA 0.512605 0.924528
57 SIA NAG GAL 0.508621 0.890909
58 SIA 2FG NAG 0.508621 0.875
59 MNA 0.505495 0.865385
60 SIA GAL 0.504762 0.941176
61 SIA SIA GAL 0.504425 0.924528
62 SIA GAL BGC 16C 0.503597 0.790323
63 NGC GAL NGA POL AZI 0.496063 0.765625
64 NGC MBG 0.490741 0.923077
65 BGC 18C GAL SIA 0.485915 0.790323
66 BGC GAL CEQ SLB NGA GAL SIA SIA 0.479167 0.790323
67 NAG GAL BGC 0.475248 0.918367
68 LAT NAG GAL 0.471154 0.918367
69 GLC GAL NAG GAL 0.471154 0.918367
70 GAL NAG GAL GLC 0.466019 0.918367
71 BGC GAL NAG GAL 0.466019 0.918367
72 GAL TNR SIA 0.459677 0.890909
73 NGA GLA GAL BGC 0.45283 0.918367
74 GAL NGA GLA BGC GAL 0.448598 0.918367
75 SIA 0.44086 0.877551
76 SLB 0.44086 0.877551
77 MUS 0.434783 0.807018
78 SIA GAL SIA BGC NGA CEQ 0.422819 0.753846
79 NGA GAL BGC 0.421569 0.918367
80 BGC 18C GAL NGA SIA GAL 0.416149 0.790323
81 MN0 0.414141 0.865385
82 GLC NAG GAL GAL FUC 0.413793 0.9
83 FUC GAL NAG GAL BGC 0.413793 0.9
84 GAL GLC NAG GAL FUC 0.413793 0.9
85 BGC GAL NAG GAL FUC FUC 0.411765 0.92
86 GLC GAL NAG GAL FUC FUC 0.411765 0.92
87 GLA GAL GAL 0.410526 0.673469
88 NAG GAL GAL NAG GAL 0.407407 0.901961
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WVW; Ligand: SLT; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4wvw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3VV1 GAL FUC 34.7222
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