Receptor
PDB id Resolution Class Description Source Keywords
5VX9 1.82 Å NON-ENZYME: OTHER VP8* OF P[6] HUMAN ROTAVIRUS RV3 IN COMPLEX WITH LNFP1 HUMAN ROTAVIRUS A GLYCAN HBGA ROTAVIRUS VIRAL PROTEIN
Ref.: GLYCAN RECOGNITION IN GLOBALLY DOMINANT HUMAN ROTAV NAT COMMUN V. 9 2631 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:306;
A:307;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
FUC GAL NAG GAL BGC A:301;
Valid;
none;
submit data
853.774 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VX9 1.82 Å NON-ENZYME: OTHER VP8* OF P[6] HUMAN ROTAVIRUS RV3 IN COMPLEX WITH LNFP1 HUMAN ROTAVIRUS A GLYCAN HBGA ROTAVIRUS VIRAL PROTEIN
Ref.: GLYCAN RECOGNITION IN GLOBALLY DOMINANT HUMAN ROTAV NAT COMMUN V. 9 2631 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5VX9 - FUC GAL NAG GAL BGC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3TB0 - MN0 C12 H21 N O10 CO[C@@]1(C....
2 2P3I Kd = 0.33 mM MNA C12 H21 N O9 CC(=O)N[C@....
3 2P3J - MNA C12 H21 N O9 CC(=O)N[C@....
4 2P3K - MNA C12 H21 N O9 CC(=O)N[C@....
5 5YMS - NAG C8 H15 N O6 CC(=O)N[C@....
6 5YMT - GAL NAG GAL GLC n/a n/a
7 5VKS - GLC NAG GAL GAL FUC n/a n/a
8 5VKI - THR NGA GAL NAG n/a n/a
9 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
10 3SIT - SIA GAL GLC n/a n/a
11 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
12 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
13 3SIS - MN0 GAL GLC n/a n/a
14 5VX9 - FUC GAL NAG GAL BGC n/a n/a
15 5VX5 - FUC GAL NAG GAL BGC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3TB0 - MN0 C12 H21 N O10 CO[C@@]1(C....
2 2P3I Kd = 0.33 mM MNA C12 H21 N O9 CC(=O)N[C@....
3 2P3J - MNA C12 H21 N O9 CC(=O)N[C@....
4 2P3K - MNA C12 H21 N O9 CC(=O)N[C@....
5 4DS0 - A2G GAL NAG FUC n/a n/a
6 4DRV - A2G GLA FUC n/a n/a
7 4YG0 - GAL NAG GAL BGC n/a n/a
8 4YFZ - GAL NAG GAL BGC n/a n/a
9 5YMS - NAG C8 H15 N O6 CC(=O)N[C@....
10 5YMT - GAL NAG GAL GLC n/a n/a
11 5VKS - GLC NAG GAL GAL FUC n/a n/a
12 5VKI - THR NGA GAL NAG n/a n/a
13 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
14 3SIT - SIA GAL GLC n/a n/a
15 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
16 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
17 3SIS - MN0 GAL GLC n/a n/a
18 4YG6 - GAL NAG GAL BGC n/a n/a
19 5CB7 - A2G GLA FUC n/a n/a
20 5VX9 - FUC GAL NAG GAL BGC n/a n/a
21 5VX5 - FUC GAL NAG GAL BGC n/a n/a
22 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUC GAL NAG GAL BGC; Similar ligands found: 231
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC GAL NAG GAL BGC 1 1
2 GAL GLC NAG GAL FUC 1 1
3 GLC NAG GAL GAL FUC 1 1
4 GLC GAL NAG GAL FUC FUC 0.840909 0.978723
5 BGC GAL NAG GAL FUC FUC 0.840909 0.978723
6 GLA GAL NAG FUC GAL GLC 0.831461 1
7 GLC GAL NAG GAL FUC A2G 0.787234 0.938776
8 A2G GAL NAG FUC GAL GLC 0.787234 0.938776
9 BGC GAL NAG GAL 0.768293 0.978261
10 GAL NAG GAL GLC 0.768293 0.978261
11 GAL NGA GLA BGC GAL 0.732558 0.978261
12 FUC GAL GLC 0.675 0.73913
13 GLC GAL FUC 0.675 0.73913
14 LAT FUC 0.675 0.73913
15 8B7 0.675 0.73913
16 BGC GAL FUC 0.675 0.73913
17 NAG GAL BGC 0.662791 0.978261
18 LAT NAG GAL 0.651685 0.978261
19 GLC GAL NAG GAL 0.651685 0.978261
20 NGA GLA GAL BGC 0.644444 0.978261
21 DR3 0.632184 1
22 A2G GAL BGC FUC 0.631579 1
23 FUC GAL NAG GAL FUC 0.62766 0.978723
24 FUC BGC GAL NAG GAL 0.622449 1
25 NAG GAL FUC 0.62069 1
26 FUL GAL NAG 0.62069 1
27 FUC GAL NAG 0.62069 1
28 GAL NAG FUC 0.62069 1
29 DR2 0.62069 1
30 NDG GAL FUC 0.62069 1
31 FUC GAL NDG 0.62069 1
32 FUC BGC GAL NAG 0.610526 1
33 BGC GLA GAL FUC 0.577778 0.73913
34 FUC GAL NAG FUC 0.565217 0.978723
35 FUC NAG GAL FUC 0.565217 0.978723
36 FUC GAL NDG FUC 0.565217 0.978723
37 GAL NDG FUC FUC 0.565217 0.978723
38 BCW 0.565217 0.978723
39 GAL NAG FUC FUC 0.565217 0.978723
40 BDZ 0.565217 0.978723
41 FUC NDG GAL FUC 0.565217 0.978723
42 GLA GAL GAL 0.560976 0.717391
43 GAL NAG GAL FUC 0.552083 1
44 GLA NAG GAL FUC 0.552083 1
45 GLA GAL NAG 0.550562 0.978261
46 MAN BMA NAG 0.550562 0.978261
47 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.538462 0.92
48 NAG GAL NAG 0.537634 0.958333
49 NAG GAL GAL NAG 0.536842 0.958333
50 GAL NAG GAL NAG GAL NAG 0.536842 0.938776
51 NAG GAL GAL NAG GAL 0.536842 0.958333
52 BGC BGC BGC BGC BGC BGC BGC BGC 0.534884 0.717391
53 NGA GAL BGC 0.527473 0.978261
54 NAG FUC 0.523256 0.956522
55 A2G GAL NAG FUC 0.519608 0.938776
56 FUC GAL NAG A2G 0.519608 0.938776
57 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.514019 0.978261
58 BGC FUC GAL FUC A2G 0.509804 0.978723
59 GLC FUC GAL FUC A2G 0.509804 0.978723
60 NAG MAN MAN MAN NAG GAL NAG GAL 0.5 0.938776
61 MAN BMA NAG NAG MAN NAG GAL GAL 0.5 0.938776
62 GAL NAG GAL BGC 0.5 0.9375
63 MAN MAN MAN GLC 0.494382 0.717391
64 NAG MAN BMA NDG MAN NAG GAL 0.491228 0.938776
65 NAG MAN BMA 0.489362 0.978261
66 GAL NDG FUC 0.489362 1
67 FUC NDG GAL 0.489362 1
68 M5G 0.486957 0.958333
69 NAG NAG BMA MAN MAN NAG GAL NAG 0.486957 0.938776
70 NAG MAN MMA 0.484211 0.978723
71 GAL NGA A2G 0.483871 0.958333
72 NGA GAL FUC 0.479167 1
73 A2G GLA FUC 0.479167 1
74 FUC GLA A2G 0.479167 1
75 A2G GAL FUC 0.479167 1
76 FUC GAL A2G 0.479167 1
77 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.478632 0.958333
78 FUC C4W NAG BMA MAN 0.473684 0.884615
79 MAG FUC GAL 0.473684 0.958333
80 BGC GAL SIA NGA GAL 0.472 0.884615
81 SIA GAL BGC NGA GAL 0.472 0.884615
82 GAL NGA GAL BGC SIA 0.472 0.884615
83 GAL NGA SIA GAL BGC 0.472 0.884615
84 1GN ACY GAL ACY 1GN BGC GAL BGC 0.471698 0.958333
85 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.471698 0.958333
86 GAL BGC 0.469136 0.717391
87 CBK 0.469136 0.717391
88 GLA GLA 0.469136 0.717391
89 CBI 0.469136 0.717391
90 N9S 0.469136 0.717391
91 LAT 0.469136 0.717391
92 BGC BMA 0.469136 0.717391
93 MAB 0.469136 0.717391
94 MAL 0.469136 0.717391
95 BGC GAL 0.469136 0.717391
96 GLC GAL 0.469136 0.717391
97 BMA GAL 0.469136 0.717391
98 GLA GAL 0.469136 0.717391
99 B2G 0.469136 0.717391
100 LBT 0.469136 0.717391
101 NAG BMA NAG MAN MAN NAG NAG 0.469027 0.938776
102 FUC GAL NAG A2G FUC 0.46729 0.938776
103 NAG GAL FUC FUC A2G 0.46729 0.938776
104 FUC BGC GAL 0.466667 0.73913
105 NDG GAL 0.465909 0.978261
106 NLC 0.465909 0.978261
107 GAL NDG 0.465909 0.978261
108 NAG MAN BMA MAN NAG GAL 0.464286 0.958333
109 FUC GAL NAG NON FUC 0.463636 0.836364
110 NAG NAG FUL BMA MAN MAN NAG GAL 0.459677 0.867925
111 GAL NAG MAN 0.458333 0.978261
112 SIA GAL NAG GAL BGC 0.453125 0.867925
113 SIA GAL NAG GAL GLC 0.453125 0.867925
114 BGC GAL NAG SIA GAL 0.453125 0.867925
115 NAG NAG BMA MAN 0.45283 0.884615
116 XYS GAL FUC 0.452632 0.723404
117 FUC C4W NAG BMA MAN MAN NAG NAG 0.452381 0.884615
118 GAL MGC 0.449438 0.978723
119 BMA MAN MAN MAN 0.449438 0.717391
120 GLA MAN RAM RAM ABE MAN GLA 0.448276 0.714286
121 GLC GAL GAL 0.447059 0.717391
122 GLC BGC BGC BGC BGC 0.447059 0.717391
123 GLC BGC GLC 0.447059 0.717391
124 BGC GLC GLC 0.447059 0.717391
125 CE5 0.447059 0.717391
126 MAN MAN BMA BMA BMA BMA 0.447059 0.717391
127 BGC GLC GLC GLC GLC GLC GLC 0.447059 0.717391
128 GLC GLC GLC GLC GLC 0.447059 0.717391
129 MLR 0.447059 0.717391
130 BMA BMA BMA 0.447059 0.717391
131 MT7 0.447059 0.717391
132 CEX 0.447059 0.717391
133 BGC BGC BGC BGC BGC 0.447059 0.717391
134 GLC BGC BGC BGC BGC BGC 0.447059 0.717391
135 DXI 0.447059 0.717391
136 MAN BMA BMA 0.447059 0.717391
137 BMA BMA BMA BMA BMA 0.447059 0.717391
138 MAN BMA BMA BMA BMA 0.447059 0.717391
139 BGC BGC BGC BGC 0.447059 0.717391
140 GLA GAL BGC 0.447059 0.717391
141 GLC BGC BGC 0.447059 0.717391
142 MAN BMA BMA BMA BMA BMA 0.447059 0.717391
143 BGC BGC BGC BGC BGC BGC 0.447059 0.717391
144 BGC GLC GLC GLC 0.447059 0.717391
145 BGC BGC GLC 0.447059 0.717391
146 GLA GAL GLC 0.447059 0.717391
147 CT3 0.447059 0.717391
148 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.447059 0.717391
149 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.447059 0.717391
150 CTR 0.447059 0.717391
151 CEY 0.447059 0.717391
152 B4G 0.447059 0.717391
153 BMA BMA BMA BMA BMA BMA 0.447059 0.717391
154 CTT 0.447059 0.717391
155 MTT 0.447059 0.717391
156 GLC GLC BGC 0.447059 0.717391
157 BGC BGC BGC 0.447059 0.717391
158 CE6 0.447059 0.717391
159 CE8 0.447059 0.717391
160 BGC GLC GLC GLC GLC 0.447059 0.717391
161 GAL GAL GAL 0.447059 0.717391
162 GLC BGC BGC BGC 0.447059 0.717391
163 BGC BGC BGC GLC 0.447059 0.717391
164 BMA MAN BMA 0.447059 0.717391
165 NAG NAG BMA MAN MAN MAN MAN 0.446281 0.884615
166 FUC C4W NAG BMA MAN MAN NAG 0.445312 0.884615
167 FUC NAG GLA GAL 0.443396 0.978723
168 BGC GAL SIA NGA GAL SIA 0.440945 0.884615
169 BGC GAL SIA SIA GAL NGA 0.440945 0.884615
170 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.439655 0.9
171 ABD 0.436893 0.956522
172 FUC NAG 0.43617 0.9
173 FUC NAG GAL 0.434343 0.92
174 SGA MAG FUC 0.433962 0.692308
175 A2G GAL 0.433333 0.978261
176 GAL NGA 0.433333 0.978261
177 GAL A2G 0.433333 0.978261
178 NAG NAG BMA MAN MAN 0.432432 0.958333
179 NAG BMA MAN MAN MAN MAN 0.431193 0.978261
180 FUC GAL 0.430233 0.717391
181 GAL A2G MBN 0.425743 0.9375
182 GAL BGC NAG GAL 0.425743 0.978261
183 ACG 0.424779 0.82
184 NAG MAN MAN MAN NAG 0.424528 0.958333
185 SIA SIA GAL NGA GAL 0.424242 0.867925
186 NAG GAL 0.423913 0.978261
187 FUC GAL GLA 0.423913 0.73913
188 GAL NAG 0.423913 0.978261
189 FUC GLA GLA 0.423913 0.73913
190 GLA GAL FUC 0.423913 0.73913
191 GAL GAL FUC 0.423913 0.73913
192 GLA GLA FUC 0.423913 0.73913
193 MAN MAN BMA 0.420455 0.717391
194 BMA BMA MAN 0.420455 0.717391
195 NAG MBG 0.419355 0.978723
196 BGA 0.418182 0.836364
197 NAG NAG BMA MAN MAN NAG NAG 0.418033 0.867925
198 8VZ 0.417582 0.938776
199 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.415929 0.773585
200 MAN MAN NAG 0.415842 0.9375
201 OPM MAN MAN 0.414141 0.641509
202 SLT 0.413793 0.9
203 NAG MAN MAN 0.411765 0.978261
204 GLC BGC BGC BGC BGC BGC BGC 0.409091 0.717391
205 BGC BGC BGC GLC BGC BGC 0.409091 0.717391
206 BHE 0.408163 0.648148
207 GLC ACI GLD GLC 0.407407 0.82
208 GLC G6D ADH GLC 0.407407 0.82
209 FUC NAG TA5 0.407407 0.671642
210 GLC G6D ACI GLC 0.407407 0.82
211 GLC ACI G6D BGC 0.407407 0.82
212 FUC C4W NAG BMA 0.40708 0.884615
213 SIA GAL BGC 0.40678 0.882353
214 BGC SIA GAL 0.40678 0.882353
215 BGC GAL SIA 0.40678 0.882353
216 SIA GAL GLC 0.40678 0.882353
217 GLA GLC SIA 0.40678 0.882353
218 GAL BGC SIA 0.40678 0.882353
219 GLC ACI G6D GLC 0.405405 0.788462
220 GLC ACI GLD GAL 0.405405 0.788462
221 NDG NAG 0.404255 0.958333
222 CBS 0.404255 0.958333
223 NAG GDL 0.404255 0.958333
224 BMA BMA BMA BMA 0.404255 0.717391
225 CBS CBS 0.404255 0.958333
226 AAO 0.403509 0.82
227 ARE 0.403509 0.82
228 FUC BHG 0.402062 0.648148
229 BHG FUC 0.402062 0.648148
230 4YA 0.402062 0.648148
231 NAG BDP NAG BDP NAG BDP NAG 0.4 0.92
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VX9; Ligand: FUC GAL NAG GAL BGC; 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: 5vx9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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