Receptor
PDB id Resolution Class Description Source Keywords
1JOT 2.2 Å NON-ENZYME: BINDING STRUCTURE OF THE LECTIN MPA COMPLEXED WITH T-ANTIGEN DISACCH MACLURA POMIFERA MULTI-WAVELENGTH ANOMALOUS DIFFRACTION (MAD) T-ANTIGEN LECMACLURA POMIFERA BETA PRISM
Ref.: STRUCTURE OF THE COMPLEX OF MACLURA POMIFERA AGGLUT THE T-ANTIGEN DISACCHARIDE, GALBETA1,3GALNAC. J.BIOL.CHEM. V. 273 6312 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G GAL C:1;
Valid;
none;
submit data
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JOT 2.2 Å NON-ENZYME: BINDING STRUCTURE OF THE LECTIN MPA COMPLEXED WITH T-ANTIGEN DISACCH MACLURA POMIFERA MULTI-WAVELENGTH ANOMALOUS DIFFRACTION (MAD) T-ANTIGEN LECMACLURA POMIFERA BETA PRISM
Ref.: STRUCTURE OF THE COMPLEX OF MACLURA POMIFERA AGGLUT THE T-ANTIGEN DISACCHARIDE, GALBETA1,3GALNAC. J.BIOL.CHEM. V. 273 6312 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1JOT - A2G GAL n/a n/a
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: A2G GAL; Similar ligands found: 157
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G GAL 1 1
2 NAG FUC 0.728814 0.956522
3 A2G NAG 0.716667 0.9375
4 NAG BDP 0.68254 0.916667
5 A2G GAL NAG 0.681159 0.9375
6 MGC GAL 0.666667 0.957447
7 NAG GAL FUC 0.661765 0.978261
8 NAG GAL 0.639344 1
9 1GN ACY GAL 1GN BGC ACY GAL BGC 0.628205 0.9375
10 NAG GC4 0.617647 0.916667
11 NAG FUC GAL 0.608696 0.978261
12 NAG GAL GLC NAG GLC RAM 0.584416 0.9375
13 BGC GAL NGA GAL 0.583333 1
14 NAG BDP NAG BDP NAG BDP NAG 0.582278 0.9
15 NAG GAL GAL 0.57971 1
16 NAG GAD 0.577465 0.88
17 A2G SER GAL 0.569444 0.882353
18 BGC GAL NAG GAL 0.567568 1
19 TVD GAL 0.5625 0.918367
20 GAL NAG GAL 0.555556 1
21 A2G MBN GAL 0.554054 0.957447
22 A2G THR GAL 0.540541 0.882353
23 AMU 0.539683 0.87234
24 BGC GAL GLA NGA GAL 0.538462 1
25 NAG BMA 0.537313 0.897959
26 GAL A2G MBN 0.533333 0.9375
27 GAL GLA 0.525424 0.733333
28 NDG GLA NAG GLC RAM 0.521739 0.918367
29 NDG NAG GLA NAG GLC RAM 0.521739 0.918367
30 MAN NAG GAL 0.520548 1
31 GAL NAG GAL NAG GAL 0.519481 0.9375
32 NAG GAL NAG GAL 0.519481 0.9375
33 NAG GAL NAG GAL NAG GAL 0.519481 0.918367
34 LOG GAL 0.514286 0.803571
35 NAG GAL BGC GAL 0.513158 1
36 A2G NPO GAL 0.512821 0.714286
37 GAL NAG FUC GAL 0.5 0.978261
38 NAG BDP NAG BDP 0.494382 0.849057
39 NAG GAL FUC GLA 0.493827 0.978261
40 NDG FUC GAL FUC 0.493506 0.957447
41 NAG GAL FUC FUC 0.493506 0.957447
42 GAL NGA A2G 0.493151 0.9375
43 NDG 0.491228 0.888889
44 BM3 0.491228 0.888889
45 NAG 0.491228 0.888889
46 A2G 0.491228 0.888889
47 NGA 0.491228 0.888889
48 HSQ 0.491228 0.888889
49 BMA MAN NAG 0.486842 1
50 NOK GAL 0.486111 0.8
51 GLC BGC BGC BGC 0.484375 0.733333
52 BGC BGC BGC BGC BGC 0.484375 0.733333
53 BGC BGC BGC BGC BGC BGC BGC 0.484375 0.733333
54 BGC BGC BGC 0.484375 0.733333
55 BGC BGC BGC BGC BGC BGC 0.484375 0.733333
56 AHR FUB 0.482143 0.638298
57 GAL FUC GAL 0.478261 0.755556
58 A2G GAL SIA 0.478261 0.865385
59 NDG GLA GLC NAG GLC RAM 0.474227 0.918367
60 NAG G6S 0.473684 0.725806
61 BQZ 0.473684 0.666667
62 NAG BDP NAG BDP NAG BDP 0.473118 0.865385
63 GDL NAG 0.471429 0.9375
64 FUC GAL 0.46875 0.733333
65 NAG NAG BMA 0.468354 0.865385
66 GAL FUC A2G 0.467532 0.978261
67 BGC GAL NGA 0.466667 1
68 MAN NAG 0.463768 1
69 GLA NAG GAL FUC 0.463415 0.978261
70 GCU BGC 0.462687 0.717391
71 NAG GAL NAG 0.461538 0.9375
72 BGC GAL NAG 0.461538 1
73 GLC U8V 0.461538 0.76087
74 MBG GAL 0.460317 0.73913
75 NAG BMA MAN MAN MAN MAN 0.45977 1
76 MBG GLA 0.459016 0.73913
77 NAG GAL FUC A2G 0.454545 0.978261
78 MAG 0.451613 0.893617
79 2F8 0.451613 0.893617
80 BGC GAL GLA NGA 0.451219 1
81 GLC BGC FUC GAL 0.450704 0.755556
82 BGC FUC GAL 0.450704 0.755556
83 AMU NAG 0.45 0.9
84 MAG SGA FUC 0.447059 0.714286
85 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.446154 0.733333
86 MAN BMA BMA BMA BMA BMA BMA 0.446154 0.733333
87 GLC GLC GLC GLC BGC GLC GLC 0.446154 0.733333
88 NAG NAG NAG NAG NAG 0.445946 0.918367
89 NAG NAG NAG NAG NAG NAG 0.445946 0.918367
90 NDG NAG NAG NAG NAG 0.445946 0.918367
91 NAG NAG NAG NAG NAG NAG NAG NAG 0.445946 0.918367
92 NAG NAG MAN MAN MAN 0.444444 0.9375
93 GAL GC2 0.443038 0.6875
94 GLC GAL NAG GAL FUC GLA 0.44086 0.978261
95 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.43956 0.9
96 GAL NGA 0.438356 0.93617
97 NDG NAG 0.438356 0.918367
98 NAG FUC GAL FUC A2G 0.438202 0.918367
99 NAG GAL FUC FUC A2G 0.438202 0.918367
100 MGL GAL 0.4375 0.73913
101 NAG NAG BMA MAN 0.436782 0.865385
102 BGC GLA GAL 0.435484 0.733333
103 BGC GAL GLA 0.434783 0.733333
104 BGC GAL NAG GAL FUC 0.433333 0.978261
105 A2G THR GAL NAG 0.433333 0.882353
106 IFM BGC 0.432836 0.711538
107 GLC G6P 0.430769 0.611111
108 MBG NAG 0.430556 0.957447
109 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.430108 1
110 NGA THR GAL NAG 0.428571 0.882353
111 BGC GAL NAG NAG GAL GAL 0.428571 0.9375
112 BGC FUC GAL NAG GAL 0.428571 0.978261
113 MAN MNM 0.426471 0.84
114 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.425532 1
115 GLA NAG FUC GAL 0.425287 0.957447
116 GAL NAG 0.424658 1
117 MBG A2G 0.424658 0.957447
118 GN1 0.424242 0.75
119 NG1 0.424242 0.75
120 NDG GAL 0.422535 0.741379
121 BMA MAN MAN 0.422535 0.733333
122 MAN MAN 0.421875 0.695652
123 MAN MAN M6P 0.421053 0.611111
124 BGC XGP 0.42029 0.611111
125 MAN IPD MAN 0.41791 0.611111
126 MAN NAG PO4 NGA PO4 0.416667 0.789474
127 NAG GAL UNU 0.416667 0.918367
128 NAG BMA MAN MAN NAG GAL NAG GAL 0.416667 0.918367
129 NG6 GCD 0.416667 0.661538
130 MAN GLA ABE 0.415584 0.723404
131 RZM 0.415385 0.72549
132 GPM GLC 0.414286 0.6
133 NAG 2FG SIA 0.414141 0.803571
134 GAL NAG GAL FUC 0.413793 0.9375
135 BGC OXZ 0.411765 0.672727
136 9MR 0.411765 0.74
137 BGC BGC BGC BGC BGC BGC BGC BGC 0.410959 0.733333
138 3QL 0.410256 0.865385
139 RR7 GLC 0.409091 0.702128
140 BGC FUC GAL NAG 0.409091 0.978261
141 GAL NAG GAL FUC FUC 0.409091 0.957447
142 G2F SHG BGC BGC 0.408451 0.673469
143 GAL NAG GAL SIA 0.407767 0.849057
144 SIA GAL NGA GAL 0.407767 0.865385
145 SNG 0.40625 0.816327
146 BMA MAN MAN NAG GAL NAG 0.40625 0.9375
147 NOY BGC 0.405797 0.84
148 MAN MAN MAN GLC 0.405405 0.733333
149 ASG GC4 0.404762 0.671875
150 MAG FUC GAL FUC 0.402439 0.9375
151 NAG NAG NAG TMX 0.402439 0.775862
152 MAG GAL FUC FUC 0.402439 0.9375
153 8VW 0.4 0.849057
154 ABL 0.4 0.877551
155 NBG 0.4 0.888889
156 GLC 7LQ 0.4 0.659574
157 BGC GAL FUC A2G 0.4 0.978261
Similar Ligands (3D)
Ligand no: 1; Ligand: A2G GAL; Similar ligands found: 15
No: Ligand Similarity coefficient
1 NGA GAL 0.9798
2 NGA GCD 0.9316
3 NDG GAD 0.9285
4 GAL NGT 0.9159
5 NGT GAL 0.9159
6 NAG GCD 0.9091
7 BGC GAL 0.8972
8 GLC GAL 0.8955
9 GAL GAL 0.8913
10 BGC Z9D 0.8770
11 FRU GAL 0.8760
12 IFM BMA 0.8684
13 BGC BGC 0.8676
14 NGA NAG 0.8649
15 BMA GAL 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JOT; Ligand: A2G 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: 1jot.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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