Receptor
PDB id Resolution Class Description Source Keywords
1UGX 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN- ME-ALPHA-T-ANTIGEN (GAL-BETA(1 GALNAC-ALPHA-O-ME) COMPLEX ARTOCARPUS INTEGER ALL BETA SHEET PROTEIN BETA-PRISM I FOLD GALACTOSE-SPECIFIBINDING PROTEIN
Ref.: STRUCTURAL BASIS OF THE CARBOHYDRATE SPECIFICITIES JACALIN: AN X-RAY AND MODELING STUDY J.MOL.BIOL. V. 332 217 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MGC GAL C:1;
 Valid;
 none;
 Ka = 806000 M^-1
397.377 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UGX 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN- ME-ALPHA-T-ANTIGEN (GAL-BETA(1 GALNAC-ALPHA-O-ME) COMPLEX ARTOCARPUS INTEGER ALL BETA SHEET PROTEIN BETA-PRISM I FOLD GALACTOSE-SPECIFIBINDING PROTEIN
Ref.: STRUCTURAL BASIS OF THE CARBOHYDRATE SPECIFICITIES JACALIN: AN X-RAY AND MODELING STUDY J.MOL.BIOL. V. 332 217 2003
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
2 5J4X - MBG GAL n/a n/a
3 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
6 5J51 - GLA GLA n/a n/a
7 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
8 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
6 5J51 - GLA GLA n/a n/a
7 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
8 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
12 4AKB - GAL C6 H12 O6 C([C@@H]1[....
13 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
14 1JOT - A2G GAL n/a n/a
15 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
16 1M26 - A2G GAL n/a n/a
17 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
4 5J4X - MBG GAL n/a n/a
5 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
6 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
7 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
8 5J51 - GLA GLA n/a n/a
9 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
10 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
11 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
12 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
13 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
14 4AKC - A2G GAL n/a n/a
15 4AKB - GAL C6 H12 O6 C([C@@H]1[....
16 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
17 1JOT - A2G GAL n/a n/a
18 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
19 1M26 - A2G GAL n/a n/a
20 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MGC GAL; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 MGC GAL 1 1
2 A2G GAL 0.666667 0.957447
3 A2G THR GAL 0.628571 0.884615
4 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.617284 0.94
5 A2G SER GAL 0.614286 0.849057
6 BGC GAL NGA GAL 0.605634 0.957447
7 GAL A2G MBN 0.597222 0.9
8 A2G MBN GAL 0.597222 0.918367
9 A2G NPO GAL 0.594595 0.692308
10 BGC GAL NAG GAL 0.589041 0.957447
11 MAG 0.578947 0.93617
12 2F8 0.578947 0.93617
13 NAG GAL 0.5625 0.957447
14 TVD GAL 0.5625 0.92
15 MBG GAL 0.559322 0.744681
16 BGC GAL GLA NGA GAL 0.558442 0.957447
17 NAG GAL GAL 0.535211 0.957447
18 MBG GLA 0.534483 0.744681
19 NAG BMA 0.514706 0.862745
20 MBG NAG 0.514706 1
21 LOG GAL 0.514286 0.775862
22 MAG FUC GAL FUC 0.513158 0.979167
23 MAG GAL FUC FUC 0.513158 0.979167
24 MGL GAL 0.508197 0.744681
25 A2G GAL NAG 0.506494 0.938776
26 BQZ 0.5 0.638298
27 NAG FUC GAL 0.5 0.978723
28 NAG FUC 0.5 0.957447
29 1GN ACY GAL 1GN BGC ACY GAL BGC 0.494118 0.938776
30 GAL NAG GAL 0.493333 0.957447
31 GAL NGA A2G 0.493151 0.938776
32 NOK GAL 0.486111 0.77193
33 MBG A2G 0.485714 1
34 MAG FUC SGA 0.481928 0.707692
35 GAL NAG FUC GAL 0.481481 0.978723
36 NAG GAL NAG GAL NAG GAL 0.481013 0.92
37 NAG GAL NAG GAL 0.481013 0.938776
38 GAL NAG GAL NAG GAL 0.481013 0.938776
39 MAN NAG GAL 0.48 0.957447
40 NGA THR GAL NAG 0.477273 0.884615
41 NAG GAL FUC GLA 0.47561 0.978723
42 A2G NAG 0.471429 0.938776
43 NAG BDP NAG BDP NAG BDP NAG 0.470588 0.901961
44 FUC GAL 0.46875 0.702128
45 NAG GAL FUC 0.467532 0.978723
46 A2G THR GAL NAG 0.465909 0.884615
47 GLA NAG GAL FUC 0.463415 0.978723
48 MMA 0.462963 0.680851
49 MBG 0.462963 0.680851
50 GYP 0.462963 0.680851
51 AMG 0.462963 0.680851
52 GLC U8V 0.461538 0.729167
53 NM9 NAG 0.461538 0.921569
54 GAL GC2 0.461538 0.666667
55 GLC GAL NAG GAL FUC GLA 0.456522 0.978723
56 NAG GAL BGC GAL 0.455696 0.957447
57 MMA MAN NAG 0.454545 1
58 MAG FUC G4S 0.452381 0.707692
59 NAG BDP 0.452055 0.88
60 GAL GLA 0.451613 0.702128
61 MMA MAN MAN 0.450704 0.744681
62 NAG NAG BMA 0.45 0.867925
63 BGC GAL NAG GAL FUC 0.449438 0.978723
64 GAL NAG GAL FUC 0.447059 0.938776
65 BGC GAL NAG 0.443038 0.957447
66 GLA NAG FUC GAL 0.44186 0.958333
67 GCU BGC 0.441176 0.6875
68 LEC NGA 0.440476 0.707692
69 BGC BGC BGC BGC BGC BGC BGC 0.439394 0.702128
70 BGC BGC BGC BGC BGC BGC 0.439394 0.702128
71 BGC BGC BGC 0.439394 0.702128
72 BGC BGC BGC BGC BGC 0.439394 0.702128
73 GLC BGC BGC BGC 0.439394 0.702128
74 NAG NAG BMA MAN 0.436782 0.867925
75 GAL FUC GAL 0.43662 0.723404
76 BGC GLA GAL 0.435484 0.702128
77 MMA GLA ABE 0.434211 0.734694
78 BGC GAL GLA NGA 0.433735 0.957447
79 BGC FUC GAL 0.430556 0.723404
80 GLC BGC FUC GAL 0.430556 0.723404
81 BMA MAN NAG 0.43038 0.957447
82 GAL FUC A2G 0.43038 0.978723
83 BGC GAL NGA 0.428571 0.957447
84 BGC FUC GAL NAG GAL 0.428571 0.978723
85 MAN MNM 0.426471 0.807692
86 NAG GAL NAG 0.425 0.938776
87 NG1 0.424242 0.724138
88 GN1 0.424242 0.724138
89 MAN NAG 0.422535 0.957447
90 GAL SIA NGA GAL 0.421569 0.851852
91 SIA GAL NGA GAL 0.421569 0.867925
92 GAL NGA 0.418919 0.897959
93 FRU BMA 0.41791 0.615385
94 NAG GAL FUC A2G 0.417722 0.978723
95 NAG G6S 0.417722 0.703125
96 MAN NAG PO4 NGA PO4 0.416667 0.793103
97 8VW 0.41573 0.886792
98 H1M MAN MAN 0.415584 0.7
99 RZM 0.415385 0.698113
100 BGC GAL GLA 0.414286 0.702128
101 IFM BGC 0.411765 0.685185
102 NAG BMA MAN MAN MAN MAN 0.411111 0.957447
103 GDL NAG 0.410959 0.938776
104 NAG GC4 0.410256 0.88
105 RR7 GLC 0.409091 0.673469
106 AMV NAG AMU NAG 0.409091 0.921569
107 BGC FUC GAL NAG 0.409091 0.978723
108 BGC 5VQ GAL GLA 0.408451 0.68
109 AHR FUB 0.40678 0.612245
110 GLC DMJ 0.405797 0.703704
111 491 0.405405 0.706897
112 BMA MAN MAN MAN 0.405063 0.765957
113 GLC GAL NAG GAL FUC A2G 0.40404 0.92
114 GLC GLC GLC GLC BGC GLC GLC 0.402985 0.702128
115 MAN BMA BMA BMA BMA BMA BMA 0.402985 0.702128
116 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.402985 0.702128
117 NDG FUC GAL FUC 0.402439 0.958333
118 NAG GAL FUC FUC 0.402439 0.958333
119 NAG GAL GLC NAG GLC RAM 0.402299 0.938776
120 YZ0 MAN MAN NAG MAN 0.402174 1
121 NBG 0.4 0.851064
122 MAN MAN 0.4 0.666667
123 BGC GAL FUC A2G 0.4 0.978723
124 ABL 0.4 0.843137
125 BGC GAL NAG GAL FUC FUC 0.4 0.958333
126 NDG NAG 0.4 0.92
Similar Ligands (3D)
Ligand no: 1; Ligand: MGC GAL; Similar ligands found: 13
No: Ligand Similarity coefficient
1 NGA GAL 0.9539
2 NGA GCD 0.9125
3 NDG GAD 0.9078
4 NDG GAL 0.9038
5 BGC GAL 0.8842
6 GAL NGT 0.8829
7 NGT GAL 0.8829
8 GAL GAL 0.8824
9 NAG GCD 0.8764
10 GLC GAL 0.8761
11 BGC BGC 0.8660
12 BMA GAL 0.8606
13 FRU GAL 0.8600
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UGX; Ligand: MGC GAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ugx.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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