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
GAL MGC A:134;
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 544 families.
1 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
2 5J4X - GAL MBG 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 - GLA GAL GAL n/a n/a
6 5J51 - GLA GLA n/a n/a
7 5J4T - NAG MBG n/a n/a
8 1UGX Ka = 806000 M^-1 GAL MGC 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 1312 families.
1 3LLZ Kd = 16 uM GAL NGA 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 - GLA GAL GAL n/a n/a
6 5J51 - GLA GLA n/a n/a
7 5J4T - NAG MBG n/a n/a
8 1UGX Ka = 806000 M^-1 GAL MGC 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 - GAL A2G n/a n/a
15 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
16 1M26 - GAL A2G 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 1130 families.
1 3LLZ Kd = 16 uM GAL NGA 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 - GAL MBG 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 - GLA GAL GAL n/a n/a
8 5J51 - GLA GLA n/a n/a
9 5J4T - NAG MBG n/a n/a
10 1UGX Ka = 806000 M^-1 GAL MGC 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 - GAL A2G 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 - GAL A2G n/a n/a
18 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
19 1M26 - GAL A2G n/a n/a
20 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL MGC; Similar ligands found: 240
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL MGC 1 1
2 GAL A2G 0.666667 0.957447
3 NAG GAL 0.666667 0.957447
4 GAL NAG 0.666667 0.957447
5 GAL NGA 0.666667 0.957447
6 MAG FUC GAL 0.632353 0.979167
7 GAL SER A2G 0.623188 0.849057
8 GAL TNR 0.623188 0.849057
9 NGA SER GAL 0.623188 0.849057
10 A2G SER GAL 0.623188 0.849057
11 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.617284 0.94
12 GAL A2G THR 0.605634 0.884615
13 GAL A2G MBN 0.597222 0.918367
14 GAL A2G NPO 0.594595 0.692308
15 NPO A2G GAL 0.594595 0.692308
16 GAL NAG GAL GLC 0.589041 0.957447
17 BGC GAL NAG GAL 0.589041 0.957447
18 MAG 0.578947 0.93617
19 2F8 0.578947 0.93617
20 NLC 0.5625 0.957447
21 GAL NDG 0.5625 0.957447
22 8VZ 0.5625 0.92
23 GAL MBG 0.559322 0.744681
24 MDM 0.559322 0.744681
25 MAN MMA 0.559322 0.744681
26 M13 0.559322 0.744681
27 GAL NGA GLA BGC GAL 0.558442 0.957447
28 CG3 A2G GAL 0.551282 0.681818
29 A2G GAL 0.537313 0.862745
30 MAN BMA NAG 0.535211 0.957447
31 GLA GAL NAG 0.535211 0.957447
32 GLA MBG 0.534483 0.744681
33 NAG BMA 0.514706 0.862745
34 NAG MBG 0.514706 1
35 GAL LOG 0.514286 0.775862
36 MMA MAN 0.508197 0.744681
37 DR5 0.508197 0.744681
38 NAG A2G GAL 0.506494 0.938776
39 GAL NDG FUC 0.5 0.978723
40 FUC NDG GAL 0.5 0.978723
41 BQZ 0.5 0.638298
42 FUC NAG GAL 0.5 0.978723
43 1GN ACY GAL ACY 1GN BGC GAL BGC 0.494118 0.938776
44 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.494118 0.938776
45 GAL NGA A2G 0.493151 0.938776
46 GAL NOK 0.486111 0.77193
47 A2G MBG 0.485714 1
48 MBG A2G 0.485714 1
49 SGA MAG FUC 0.481928 0.707692
50 GLA NAG GAL FUC 0.481481 0.978723
51 GAL NAG GAL NAG GAL NAG 0.481013 0.92
52 NAG GAL GAL NAG GAL 0.481013 0.938776
53 NAG GAL GAL NAG 0.481013 0.938776
54 GAL NAG MAN 0.48 0.957447
55 GLC GAL NAG GAL 0.475 0.957447
56 LAT NAG GAL 0.475 0.957447
57 GAL NAG GAL 0.474359 0.918367
58 TRE 0.471698 0.702128
59 NAG A2G 0.471429 0.938776
60 NAG NGA 0.471429 0.938776
61 NAG BDP NAG BDP NAG BDP NAG 0.470588 0.901961
62 GAL FUC 0.46875 0.702128
63 DR3 0.467532 0.978723
64 THR NGA GAL NAG 0.465909 0.884615
65 MMA 0.462963 0.680851
66 AMG 0.462963 0.680851
67 GYP 0.462963 0.680851
68 MBG 0.462963 0.680851
69 GAL GC2 0.461538 0.666667
70 NAG NM9 0.461538 0.921569
71 A2G THR GAL NAG 0.460674 0.901961
72 GAL NAG GAL BGC 0.457831 0.918367
73 GLA GAL NAG FUC GAL GLC 0.456522 0.978723
74 GAL BGC NAG GAL 0.455696 0.957447
75 NAG MAN MMA 0.454545 1
76 G4S MAG FUC 0.452381 0.707692
77 NAG BDP 0.452055 0.88
78 M3M 0.451613 0.702128
79 LB2 0.451613 0.702128
80 GLA GLA 0.451613 0.702128
81 GLA GAL 0.451613 0.702128
82 GLC BGC 0.451613 0.702128
83 NGR 0.451613 0.702128
84 MAN GLC 0.451613 0.702128
85 GLC GLC 0.451613 0.702128
86 MAN MMA MAN 0.450704 0.744681
87 NAG NAG BMA 0.45 0.867925
88 NAG NDG BMA 0.45 0.867925
89 GAL GLC NAG GAL FUC 0.449438 0.978723
90 GLC NAG GAL GAL FUC 0.449438 0.978723
91 FUC GAL NAG GAL BGC 0.449438 0.978723
92 GAL NAG GAL FUC 0.447059 0.938776
93 NAG GAL BGC 0.443038 0.957447
94 FUC NAG GLA GAL 0.44186 0.958333
95 CGC 0.441176 0.702128
96 LEC NGA 0.440476 0.707692
97 GLC GLC GLC 0.439394 0.702128
98 GLC GLC GLC GLC 0.439394 0.702128
99 BGC BGC BGC BGC BGC BGC 0.439394 0.702128
100 GLC BGC BGC BGC BGC BGC BGC 0.439394 0.702128
101 GLC GLC BGC 0.439394 0.702128
102 GLA EGA 0.439394 0.708333
103 BGC BGC BGC GLC BGC BGC 0.439394 0.702128
104 NAG NAG BMA MAN 0.436782 0.867925
105 GAL GAL FUC 0.43662 0.723404
106 GLA GLA FUC 0.43662 0.723404
107 FUC GAL GLA 0.43662 0.723404
108 FUC GLA GLA 0.43662 0.723404
109 GLA GAL FUC 0.43662 0.723404
110 LAT GLA 0.435484 0.702128
111 BGC GLC 0.435484 0.702128
112 BMA MAN 0.435484 0.702128
113 2M4 0.435484 0.702128
114 GLA MMA ABE 0.434211 0.734694
115 NGA GLA GAL BGC 0.433735 0.957447
116 BGC BGC 0.430769 0.653061
117 FUC BGC GAL 0.430556 0.723404
118 FUC GLC BGC GAL 0.430556 0.723404
119 NGA GAL FUC 0.43038 0.978723
120 A2G GLA FUC 0.43038 0.978723
121 FUC GLA A2G 0.43038 0.978723
122 A2G GAL FUC 0.43038 0.978723
123 FUC GAL A2G 0.43038 0.978723
124 CBI 0.428571 0.702128
125 BMA GAL 0.428571 0.702128
126 BGC GAL 0.428571 0.702128
127 LBT 0.428571 0.702128
128 NGA GAL BGC 0.428571 0.957447
129 CBK 0.428571 0.702128
130 MAB 0.428571 0.702128
131 BGC BMA 0.428571 0.702128
132 LAT 0.428571 0.702128
133 GAL BGC 0.428571 0.702128
134 MAL 0.428571 0.702128
135 BMA BMA 0.428571 0.702128
136 B2G 0.428571 0.702128
137 FUC BGC GAL NAG GAL 0.428571 0.978723
138 N9S 0.428571 0.702128
139 GLC GAL 0.428571 0.702128
140 MAN MNM 0.426471 0.807692
141 NAG GAL NAG 0.425 0.938776
142 NG1 0.424242 0.724138
143 GN1 0.424242 0.724138
144 SIA GAL NGA GAL 0.421569 0.867925
145 GAL NGA GAL SIA 0.421569 0.851852
146 GAL SIA NGA GAL 0.421569 0.867925
147 NGA GAL 0.418919 0.897959
148 BMA FRU 0.41791 0.615385
149 FRU GAL 0.41791 0.615385
150 W9T 0.41791 0.615385
151 NAG GAL FUC 0.417722 0.978723
152 NDG GAL FUC 0.417722 0.978723
153 G6S NAG 0.417722 0.703125
154 FUL GAL NAG 0.417722 0.978723
155 FUC GAL NDG 0.417722 0.978723
156 DR2 0.417722 0.978723
157 FUC GAL NAG 0.417722 0.978723
158 GAL NAG FUC 0.417722 0.978723
159 NAG FUC 0.416667 0.93617
160 8VW 0.41573 0.886792
161 RZM 0.415385 0.698113
162 GLA GAL GAL 0.414286 0.702128
163 FUC NAG 0.413333 0.882353
164 IFM BMA 0.411765 0.685185
165 IFM BGC 0.411765 0.685185
166 BMA IFM 0.411765 0.685185
167 NAG BMA MAN MAN MAN MAN 0.411111 0.957447
168 CBS CBS 0.410959 0.938776
169 NAG GDL 0.410959 0.938776
170 CBS 0.410959 0.938776
171 NDG NAG 0.410959 0.938776
172 GC4 NAG 0.410256 0.88
173 WZ3 0.410256 0.729167
174 NAG AMU NAG AMV 0.409091 0.921569
175 FUC BGC GAL NAG 0.409091 0.978723
176 DOM 0.409091 0.673469
177 4RS 0.408451 0.673077
178 GLA GAL BGC 5VQ 0.408451 0.68
179 GLC DMJ 0.405797 0.703704
180 491 0.405405 0.706897
181 A2G GAL NAG FUC GAL GLC 0.40404 0.92
182 GLC GAL NAG GAL FUC A2G 0.40404 0.92
183 GLA GAL GLC 0.402985 0.702128
184 MAN MAN BMA BMA BMA BMA 0.402985 0.702128
185 GLC BGC BGC BGC BGC BGC 0.402985 0.702128
186 GLC BGC BGC BGC BGC 0.402985 0.702128
187 CE6 0.402985 0.702128
188 B4G 0.402985 0.702128
189 GLC BGC GLC 0.402985 0.702128
190 GAL GAL GAL 0.402985 0.702128
191 BMA BMA BMA 0.402985 0.702128
192 CEX 0.402985 0.702128
193 CE5 0.402985 0.702128
194 CEY 0.402985 0.702128
195 GLC BGC BGC 0.402985 0.702128
196 MTT 0.402985 0.702128
197 GLC GLC GLC GLC GLC 0.402985 0.702128
198 BGC GLC GLC GLC 0.402985 0.702128
199 BGC BGC GLC 0.402985 0.702128
200 BMA MAN BMA 0.402985 0.702128
201 MAN BMA BMA BMA BMA BMA 0.402985 0.702128
202 CTR 0.402985 0.702128
203 MT7 0.402985 0.702128
204 U63 0.402985 0.647059
205 MLR 0.402985 0.702128
206 BGC BGC BGC GLC 0.402985 0.702128
207 BMA BMA BMA BMA BMA BMA 0.402985 0.702128
208 BGC GLC GLC GLC GLC 0.402985 0.702128
209 GLA GAL BGC 0.402985 0.702128
210 BGC GLC GLC 0.402985 0.702128
211 CTT 0.402985 0.702128
212 GLC GAL GAL 0.402985 0.702128
213 CE8 0.402985 0.702128
214 MAN BMA BMA BMA BMA 0.402985 0.702128
215 BGC BGC BGC 0.402985 0.702128
216 BGC BGC BGC BGC 0.402985 0.702128
217 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.402985 0.702128
218 BGC GLC GLC GLC GLC GLC GLC 0.402985 0.702128
219 CT3 0.402985 0.702128
220 MAN BMA BMA 0.402985 0.702128
221 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.402985 0.702128
222 GLC BGC BGC BGC 0.402985 0.702128
223 BMA BMA BMA BMA BMA 0.402985 0.702128
224 DXI 0.402985 0.702128
225 FUC NDG GAL FUC 0.402439 0.958333
226 FUC GAL NAG FUC 0.402439 0.958333
227 GAL NDG FUC FUC 0.402439 0.958333
228 GAL NAG FUC FUC 0.402439 0.958333
229 BCW 0.402439 0.958333
230 FUC GAL NDG FUC 0.402439 0.958333
231 FUC NAG GAL FUC 0.402439 0.958333
232 BDZ 0.402439 0.958333
233 WZ5 0.402174 1
234 GLC GAL NAG GAL FUC FUC 0.4 0.958333
235 A2G GAL BGC FUC 0.4 0.978723
236 NBG 0.4 0.851064
237 ABL 0.4 0.843137
238 BGC GAL NAG GAL FUC FUC 0.4 0.958333
239 A2G GAL GLC FUC 0.4 0.978723
240 NAG MAN 0.4 0.918367
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UGX; Ligand: GAL MGC; 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 15 residues
No: Leader PDB Ligand Sequence Similarity
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