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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 510 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 1205 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 1039 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: 231
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL MGC 1 1
2 A2G GAL 0.666667 0.957447
3 GAL A2G 0.666667 0.957447
4 GAL NGA 0.666667 0.957447
5 MAG FUC GAL 0.632353 0.979167
6 GAL SER A2G 0.623188 0.849057
7 NGA SER GAL 0.623188 0.849057
8 GAL TNR 0.623188 0.849057
9 A2G SER GAL 0.623188 0.849057
10 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.617284 0.94
11 GAL A2G THR 0.605634 0.884615
12 GAL A2G MBN 0.597222 0.918367
13 NPO A2G GAL 0.594595 0.692308
14 GAL A2G NPO 0.594595 0.692308
15 BGC GAL NAG GAL 0.589041 0.957447
16 GAL NAG GAL GLC 0.589041 0.957447
17 2F8 0.578947 0.93617
18 MAG 0.578947 0.93617
19 GAL NDG 0.5625 0.957447
20 NLC 0.5625 0.957447
21 NDG GAL 0.5625 0.957447
22 8VZ 0.5625 0.92
23 M13 0.559322 0.744681
24 MDM 0.559322 0.744681
25 GAL MBG 0.559322 0.744681
26 GAL NGA GLA BGC GAL 0.558442 0.957447
27 CG3 A2G GAL 0.551282 0.681818
28 MAN BMA NAG 0.535211 0.957447
29 GLA GAL NAG 0.535211 0.957447
30 GLA MBG 0.534483 0.744681
31 NAG MBG 0.514706 1
32 NAG BMA 0.514706 0.862745
33 GAL LOG 0.514286 0.775862
34 DR5 0.508197 0.744681
35 MMA MAN 0.508197 0.744681
36 NAG A2G GAL 0.506494 0.938776
37 FUC NDG GAL 0.5 0.978723
38 BQZ 0.5 0.638298
39 GAL NDG FUC 0.5 0.978723
40 1GN ACY GAL ACY 1GN BGC GAL BGC 0.494118 0.938776
41 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.494118 0.938776
42 GAL NGA A2G 0.493151 0.938776
43 GAL NOK 0.486111 0.77193
44 MBG A2G 0.485714 1
45 A2G MBG 0.485714 1
46 SGA MAG FUC 0.481928 0.707692
47 GAL NAG GAL FUC 0.481481 0.978723
48 GLA NAG GAL FUC 0.481481 0.978723
49 NAG GAL GAL NAG GAL 0.481013 0.938776
50 GAL NAG GAL NAG GAL NAG 0.481013 0.92
51 NAG GAL GAL NAG 0.481013 0.938776
52 GAL NAG MAN 0.48 0.957447
53 LAT NAG GAL 0.475 0.957447
54 GLC GAL NAG GAL 0.475 0.957447
55 GAL NAG GAL 0.474359 0.918367
56 TRE 0.471698 0.702128
57 NAG NGA 0.471429 0.938776
58 NAG A2G 0.471429 0.938776
59 NAG BDP NAG BDP NAG BDP NAG 0.470588 0.901961
60 GAL FUC 0.46875 0.702128
61 FUC NAG GAL 0.467532 0.901961
62 DR3 0.467532 0.978723
63 THR NGA GAL NAG 0.465909 0.884615
64 MMA 0.462963 0.680851
65 GYP 0.462963 0.680851
66 AMG 0.462963 0.680851
67 MBG 0.462963 0.680851
68 NAG NM9 0.461538 0.921569
69 GAL GC2 0.461538 0.666667
70 GAL NAG GAL BGC 0.457831 0.918367
71 GLA GAL NAG FUC GAL GLC 0.456522 0.978723
72 GAL BGC NAG GAL 0.455696 0.957447
73 NAG MAN MMA 0.454545 1
74 G4S MAG FUC 0.452381 0.707692
75 NAG BDP 0.452055 0.88
76 M3M 0.451613 0.702128
77 LB2 0.451613 0.702128
78 MAN GLC 0.451613 0.702128
79 NGR 0.451613 0.702128
80 MAN MMA MAN 0.450704 0.744681
81 NAG NDG BMA 0.45 0.867925
82 NAG NAG BMA 0.45 0.867925
83 FUC GAL NAG GAL BGC 0.449438 0.978723
84 GLC NAG GAL GAL FUC 0.449438 0.978723
85 GAL GLC NAG GAL FUC 0.449438 0.978723
86 NAG GAL BGC 0.443038 0.957447
87 FUC NAG GLA GAL 0.44186 0.958333
88 CGC 0.441176 0.702128
89 LEC NGA 0.440476 0.707692
90 GLC BGC BGC BGC BGC BGC BGC 0.439394 0.702128
91 GLA EGA 0.439394 0.708333
92 BGC BGC BGC GLC BGC BGC 0.439394 0.702128
93 NAG NAG BMA MAN 0.436782 0.867925
94 GLA GLA FUC 0.43662 0.723404
95 GAL GAL FUC 0.43662 0.723404
96 GLA GAL FUC 0.43662 0.723404
97 NAG GAL 0.43662 0.957447
98 FUC GAL GLA 0.43662 0.723404
99 FUC GLA GLA 0.43662 0.723404
100 GAL NAG 0.43662 0.957447
101 2M4 0.435484 0.702128
102 LAT GLA 0.435484 0.702128
103 GLA MMA ABE 0.434211 0.734694
104 NGA GLA GAL BGC 0.433735 0.957447
105 BGC BGC 0.430769 0.653061
106 BMA BMA 0.430769 0.653061
107 FUC BGC GAL 0.430556 0.723404
108 NGA GAL FUC 0.43038 0.978723
109 A2G GAL FUC 0.43038 0.978723
110 FUC GAL A2G 0.43038 0.978723
111 A2G GLA FUC 0.43038 0.978723
112 FUC GLA A2G 0.43038 0.978723
113 GLA GLA 0.428571 0.702128
114 GLC GAL 0.428571 0.702128
115 BGC BMA 0.428571 0.702128
116 MAL 0.428571 0.702128
117 GLA GAL 0.428571 0.702128
118 B2G 0.428571 0.702128
119 CBI 0.428571 0.702128
120 BGC GAL 0.428571 0.702128
121 LAT 0.428571 0.702128
122 BMA GAL 0.428571 0.702128
123 MAB 0.428571 0.702128
124 N9S 0.428571 0.702128
125 FUC BGC GAL NAG GAL 0.428571 0.978723
126 LBT 0.428571 0.702128
127 CBK 0.428571 0.702128
128 GAL BGC 0.428571 0.702128
129 NGA GAL BGC 0.428571 0.957447
130 MAN MNM 0.426471 0.807692
131 NAG GAL NAG 0.425 0.938776
132 NG1 0.424242 0.724138
133 GN1 0.424242 0.724138
134 GAL SIA NGA GAL 0.421569 0.867925
135 GAL NGA GAL SIA 0.421569 0.851852
136 SIA GAL NGA GAL 0.421569 0.867925
137 NGA GAL 0.418919 0.897959
138 BMA FRU 0.41791 0.615385
139 FRU GAL 0.41791 0.615385
140 G6S NAG 0.417722 0.703125
141 NAG GAL FUC 0.417722 0.978723
142 NDG GAL FUC 0.417722 0.978723
143 FUC GAL NAG 0.417722 0.978723
144 FUC GAL NDG 0.417722 0.978723
145 GAL NAG FUC 0.417722 0.978723
146 DR2 0.417722 0.978723
147 FUL GAL NAG 0.417722 0.978723
148 NAG FUC 0.416667 0.93617
149 8VW 0.41573 0.886792
150 RZM 0.415385 0.698113
151 GLA GAL GAL 0.414286 0.702128
152 FUC NAG 0.413333 0.882353
153 IFM BMA 0.411765 0.685185
154 BMA IFM 0.411765 0.685185
155 IFM BGC 0.411765 0.685185
156 NAG BMA MAN MAN MAN MAN 0.411111 0.957447
157 NAG GDL 0.410959 0.938776
158 NDG NAG 0.410959 0.938776
159 CBS 0.410959 0.938776
160 CBS CBS 0.410959 0.938776
161 WZ3 0.410256 0.729167
162 GC4 NAG 0.410256 0.88
163 FUC BGC GAL NAG 0.409091 0.978723
164 NAG AMU NAG AMV 0.409091 0.921569
165 DOM 0.409091 0.673469
166 GLA GAL BGC 5VQ 0.408451 0.68
167 4RS 0.408451 0.673077
168 GLC DMJ 0.405797 0.703704
169 491 0.405405 0.706897
170 A2G GAL NAG FUC GAL GLC 0.40404 0.92
171 GLC GAL NAG GAL FUC A2G 0.40404 0.92
172 BMA BMA BMA BMA BMA 0.402985 0.702128
173 MAN MAN BMA BMA BMA BMA 0.402985 0.702128
174 MT7 0.402985 0.702128
175 BMA BMA BMA 0.402985 0.702128
176 MTT 0.402985 0.702128
177 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.402985 0.702128
178 CTR 0.402985 0.702128
179 GLA GAL BGC 0.402985 0.702128
180 BGC BGC BGC BGC BGC 0.402985 0.702128
181 BMA MAN BMA 0.402985 0.702128
182 BGC GLC GLC 0.402985 0.702128
183 CE6 0.402985 0.702128
184 GLC BGC BGC BGC 0.402985 0.702128
185 GLC BGC BGC 0.402985 0.702128
186 B4G 0.402985 0.702128
187 CEY 0.402985 0.702128
188 CE5 0.402985 0.702128
189 GLA GAL GLC 0.402985 0.702128
190 CT3 0.402985 0.702128
191 BGC GLC GLC GLC 0.402985 0.702128
192 BGC BGC BGC BGC BGC BGC 0.402985 0.702128
193 GLC GLC BGC 0.402985 0.702128
194 CTT 0.402985 0.702128
195 BGC BGC BGC GLC 0.402985 0.702128
196 U63 0.402985 0.647059
197 GLC BGC BGC BGC BGC BGC 0.402985 0.702128
198 BGC BGC BGC 0.402985 0.702128
199 GLC GAL GAL 0.402985 0.702128
200 CEX 0.402985 0.702128
201 GLC GLC GLC GLC GLC 0.402985 0.702128
202 BMA BMA BMA BMA BMA BMA 0.402985 0.702128
203 MAN BMA BMA BMA BMA BMA 0.402985 0.702128
204 GLC BGC BGC BGC BGC 0.402985 0.702128
205 BGC BGC BGC BGC 0.402985 0.702128
206 DXI 0.402985 0.702128
207 BGC GLC GLC GLC GLC GLC GLC 0.402985 0.702128
208 BGC BGC GLC 0.402985 0.702128
209 GLC BGC GLC 0.402985 0.702128
210 MAN BMA BMA BMA BMA 0.402985 0.702128
211 GAL GAL GAL 0.402985 0.702128
212 CE8 0.402985 0.702128
213 BGC GLC GLC GLC GLC 0.402985 0.702128
214 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.402985 0.702128
215 MLR 0.402985 0.702128
216 MAN BMA BMA 0.402985 0.702128
217 GAL NAG FUC FUC 0.402439 0.958333
218 FUC GAL NAG FUC 0.402439 0.958333
219 FUC GAL NDG FUC 0.402439 0.958333
220 FUC NAG GAL FUC 0.402439 0.958333
221 FUC NDG GAL FUC 0.402439 0.958333
222 BDZ 0.402439 0.958333
223 GAL NDG FUC FUC 0.402439 0.958333
224 BCW 0.402439 0.958333
225 WZ5 0.402174 1
226 NAG MAN 0.4 0.918367
227 ABL 0.4 0.843137
228 NBG 0.4 0.851064
229 BGC GAL NAG GAL FUC FUC 0.4 0.958333
230 A2G GAL BGC FUC 0.4 0.978723
231 GLC GAL NAG GAL FUC FUC 0.4 0.958333
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: 88
This union binding pocket(no: 1) in the query (biounit: 1ugx.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4NAE 1GP None
2 6CZ3 FLJ None
3 3F5O UOC COA None
4 4YEF 4CQ None
5 1QGQ UDP None
6 5NDB 8TW 1.50376
7 3C0G 3AM 2.25564
8 5FII PHE 2.94118
9 3P7N FMN 3.00752
10 5TTJ FAD 3.00752
11 2E5V FAD 3.7594
12 2BW7 ECS 3.7594
13 2BW7 APC 3.7594
14 1RYD GLC 3.7594
15 1PN4 HDC 3.7594
16 3NYQ MCA 3.7594
17 3NYQ AMP 3.7594
18 2YG3 FAD 3.7594
19 3TWO NDP 3.7594
20 3LXI CAM 3.7594
21 2GOO NDG 3.81679
22 3ITJ FAD 4.51128
23 1V25 ANP 4.51128
24 4M8E 29V 4.51128
25 4POJ 2VP 4.51128
26 2ZMF CMP 5.26316
27 2DUR MAN MAN 5.26316
28 4CLI 5P8 5.26316
29 5FOI MY8 5.26316
30 5UR1 YY9 6.01504
31 4RDZ MYR 6.01504
32 1A5Z NAD 6.01504
33 1I0S NAP 6.01504
34 1I0S FMN 6.01504
35 5N2D 8J8 6.76692
36 3FXU TSU 6.76692
37 5OC1 FAD 6.76692
38 5A5W GUO 6.76692
39 16PK BIS 6.76692
40 2CDU ADP 6.76692
41 5NIU 8YZ 7.03125
42 5N2F 8HW 7.25806
43 5THY SAH 7.5188
44 3ZLB ANP 7.5188
45 1USF NAP 8.27068
46 1USF FMN 8.27068
47 2QV6 GTP 8.27068
48 5E5U MLI 8.27068
49 4GNC ASO 8.27068
50 4ZNO SUC 9.02256
51 4I4Z 2NE 9.77444
52 1ZDQ MSM 9.77444
53 2ED4 FAD 10.5263
54 3G5D 1N1 10.5263
55 2BJU IH4 12.0301
56 4EWH T77 12.782
57 5YRF GLC GLC 14.2857
58 3BNK FMN 14.2857
59 5YRM BGC GLC 14.2857
60 5YRL GLC GLC 14.2857
61 5YRI GLC GLC 14.2857
62 5YRG BGC GLC 14.2857
63 5YRJ BGC GLC 14.2857
64 3O9L LPN 15.0376
65 3E1T FAD 15.7895
66 1IGW PYR 16.5414
67 5TVJ 7LF 18.0451
68 5TVJ COA 18.0451
69 4WZH FMN 18.797
70 4XVX P33 FDA 21.0526
71 5K0A FAD 24.812
72 5XFH NAG MAN BMA MAN NAG GAL 30
73 5BSR COA 30
74 3R51 MMA 34.5865
75 1JBU BEN 35
76 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 37.3984
77 2HYR BGC GLC 37.7049
78 2GUC MAN 37.7049
79 2HYQ MAN MAN 37.7049
80 2GUD MAN 37.7049
81 2NU5 NAG 37.7049
82 2GUE NAG 37.7049
83 2GUD BMA 37.7049
84 2NUO BGC 37.7049
85 3VY6 BGC BGC 40.6015
86 5NXX 3Q7 45
87 4UUW AMP 45
88 4CTA ATP 45
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