Receptor
PDB id Resolution Class Description Source Keywords
4YG0 1.29 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF GLYCAN RECOGNITION IN NEONATE-SPECIFIC R HUMAN ROTAVIRUS A ROTAVIRUS STRUCTURAL BIOLOGY GLYCAN VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCAN SPECIFICITY IN NEONATE-S BOVINE-HUMAN REASSORTANT ROTAVIRUS. NAT COMMUN V. 6 8346 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL NAG GAL BGC A:1001;
Valid;
none;
submit data
707.632 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YG0 1.29 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF GLYCAN RECOGNITION IN NEONATE-SPECIFIC R HUMAN ROTAVIRUS A ROTAVIRUS STRUCTURAL BIOLOGY GLYCAN VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCAN SPECIFICITY IN NEONATE-S BOVINE-HUMAN REASSORTANT ROTAVIRUS. NAT COMMUN V. 6 8346 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4YG0 - GAL NAG GAL BGC n/a n/a
2 4YFZ - GAL NAG GAL BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4YG0 - GAL NAG GAL BGC n/a n/a
2 4YFZ - GAL NAG GAL BGC n/a n/a
3 4YG6 - GAL NAG GAL BGC n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 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 4YG6 - GAL NAG GAL BGC n/a n/a
15 5CB7 - A2G GLA FUC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NAG GAL BGC; Similar ligands found: 299
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL NAG GAL 1 1
2 LAT NAG GAL 1 1
3 GAL NAG GAL BGC 1 1
4 GAL NGA GLA BGC GAL 0.942857 1
5 GLC GAL NAG GAL 0.786667 1
6 NAG GAL BGC 0.780822 1
7 FUC GAL NAG GAL BGC 0.768293 0.978261
8 GLA GAL NAG FUC GAL GLC 0.764706 0.978261
9 NGA GLA GAL BGC 0.753247 1
10 GLA GAL GAL 0.716418 0.733333
11 GLA GAL BGC 0.716418 0.733333
12 A2G GAL NAG FUC GAL GLC 0.684783 0.918367
13 GLC GAL NAG GAL FUC A2G 0.684783 0.918367
14 BGC BGC BGC BGC BGC BGC BGC BGC 0.676056 0.733333
15 BGC BGC BGC BGC 0.676056 0.733333
16 GLA GAL NAG 0.666667 1
17 MAN BMA NAG 0.666667 1
18 NAG GAL GAL 0.666667 1
19 GLC GAL NAG GAL FUC FUC 0.655556 0.957447
20 BGC GAL NAG GAL FUC FUC 0.655556 0.957447
21 GAL NAG GAL NAG GAL NAG 0.641975 0.918367
22 NAG GAL GAL NAG GAL 0.641975 0.9375
23 NAG GAL GAL NAG 0.641975 0.9375
24 NGA GAL BGC 0.615385 1
25 GLC BGC 0.606061 0.733333
26 CBK 0.606061 0.733333
27 LBT 0.606061 0.733333
28 GAL BGC 0.606061 0.733333
29 BGC GAL 0.606061 0.733333
30 MAB 0.606061 0.733333
31 LAT 0.606061 0.733333
32 MAL 0.606061 0.733333
33 BGC BMA 0.606061 0.733333
34 BMA BMA 0.606061 0.733333
35 GLC GAL 0.606061 0.733333
36 GLA GAL 0.606061 0.733333
37 N9S 0.606061 0.733333
38 BMA GAL 0.606061 0.733333
39 GAL GLC 0.606061 0.733333
40 BGC GLC 0.606061 0.733333
41 CBI 0.606061 0.733333
42 GLA GLA 0.606061 0.733333
43 B2G 0.606061 0.733333
44 MAL MAL 0.606061 0.717391
45 NAG GAL NAG 0.604938 0.9375
46 GAL MGC 0.589041 0.957447
47 1GN ACY GAL ACY 1GN BGC GAL BGC 0.588889 0.9375
48 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.588889 0.9375
49 FUC BGC GAL NAG GAL 0.586957 0.978261
50 MTT 0.571429 0.733333
51 CE6 0.571429 0.733333
52 CE5 0.571429 0.733333
53 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.733333
54 GAL GAL GAL 0.571429 0.733333
55 BMA MAN BMA 0.571429 0.733333
56 BGC BGC BGC GLC 0.571429 0.733333
57 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.733333
58 BGC BGC BGC BGC BGC BGC 0.571429 0.733333
59 GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.733333
60 BMA BMA BMA 0.571429 0.733333
61 MAN BMA BMA BMA BMA 0.571429 0.733333
62 BGC GLC GLC 0.571429 0.733333
63 GLC GAL GAL 0.571429 0.733333
64 MAN MAN BMA BMA BMA BMA 0.571429 0.733333
65 BGC GLC GLC GLC 0.571429 0.733333
66 BMA BMA BMA BMA BMA BMA 0.571429 0.733333
67 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.733333
68 CEY 0.571429 0.733333
69 GLC BGC BGC 0.571429 0.733333
70 B4G 0.571429 0.733333
71 CEX 0.571429 0.733333
72 MT7 0.571429 0.733333
73 GLC BGC BGC BGC BGC BGC 0.571429 0.733333
74 GLC BGC BGC BGC BGC 0.571429 0.733333
75 GLC GLC GLC GLC GLC 0.571429 0.733333
76 GLC GLC BGC GLC GLC GLC GLC 0.571429 0.733333
77 DXI 0.571429 0.733333
78 MLR 0.571429 0.733333
79 CTT 0.571429 0.733333
80 CT3 0.571429 0.733333
81 MAN BMA BMA 0.571429 0.733333
82 GLC GLC GLC GLC GLC GLC GLC 0.571429 0.733333
83 GLA GAL GLC 0.571429 0.733333
84 GLC GLC BGC 0.571429 0.733333
85 CTR 0.571429 0.733333
86 CE8 0.571429 0.733333
87 BMA BMA BMA BMA BMA 0.571429 0.733333
88 BGC GLC GLC GLC GLC 0.571429 0.733333
89 GLC BGC GLC 0.571429 0.733333
90 NLC 0.567568 1
91 GAL A2G 0.567568 1
92 A2G GAL 0.567568 1
93 NDG GAL 0.567568 1
94 GAL NGA 0.567568 1
95 GAL NDG 0.567568 1
96 FUC BGC GAL NAG 0.555556 0.978261
97 SIA GAL BGC NGA GAL 0.554545 0.865385
98 BGC GAL SIA NGA GAL 0.554545 0.865385
99 GAL NGA GAL BGC SIA 0.554545 0.865385
100 GAL NGA SIA GAL BGC 0.554545 0.865385
101 A2G GAL BGC FUC 0.543478 0.978261
102 BMA BMA BMA BMA BMA BMA MAN 0.540541 0.717391
103 MAN BMA BMA BMA BMA BMA 0.540541 0.717391
104 NAG NAG BMA MAN 0.532609 0.865385
105 MAN NAG GAL 0.53012 1
106 GAL NAG MAN 0.53012 1
107 GAL NAG GAL FUC 0.52809 0.978261
108 GLA NAG GAL FUC 0.52809 0.978261
109 NAG BMA MAN MAN MAN MAN 0.521739 1
110 GLC BGC BGC BGC BGC BGC BGC 0.520548 0.733333
111 BGC BGC BGC GLC BGC BGC 0.520548 0.733333
112 BGC BGC BGC 0.520548 0.733333
113 BGC BGC BGC ASO BGC BGC ASO 0.520548 0.733333
114 GLC BGC BGC BGC 0.520548 0.733333
115 BGC BGC BGC BGC BGC 0.520548 0.733333
116 GAL NGA GAL SIA 0.518868 0.865385
117 SIA GAL NGA GAL 0.518868 0.865385
118 GAL NGA A2G 0.518519 0.918367
119 BGC GLA GAL FUC 0.517647 0.755556
120 GAL TNR 0.511905 0.918367
121 A2G SER GAL 0.511905 0.918367
122 GAL SER A2G 0.511905 0.918367
123 NGA SER GAL 0.511905 0.918367
124 8VZ 0.506494 0.918367
125 NAG NAG BMA MAN MAN 0.505155 0.9375
126 MAN MAN NAG MAN NAG 0.505155 0.9375
127 SIA GAL NAG GAL BGC 0.504348 0.849057
128 SIA GAL NAG GAL GLC 0.504348 0.849057
129 BGC GAL NAG SIA GAL 0.504348 0.849057
130 BGC BGC GLC 0.5 0.733333
131 GAL A2G THR 0.494253 0.9
132 NAG GAL 0.493671 1
133 GAL NAG 0.493671 1
134 NGA GAL 0.493671 1
135 BGC GAL SIA SIA GAL NGA 0.491228 0.865385
136 GAL BGC GAL SIA NGA SIA 0.491228 0.865385
137 NAG MAN GAL BMA NAG MAN NAG GAL 0.490196 0.918367
138 NAG MAN GAL BMA NDG MAN NAG GAL 0.490196 0.918367
139 NAG MAN MAN MAN NAG GAL NAG GAL 0.490196 0.918367
140 MAN BMA NAG NAG MAN NAG GAL GAL 0.490196 0.918367
141 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.49 1
142 GAL BGC NAG GAL 0.488636 1
143 GAL A2G MBN 0.488636 0.9375
144 NAG MBG 0.4875 0.957447
145 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.484848 0.9
146 NAG MAN BMA NDG MAN NAG GAL 0.481132 0.918367
147 M5G 0.476636 0.9375
148 BMA BMA GLA BMA BMA 0.47619 0.733333
149 BGC GAL FUC 0.47561 0.755556
150 LAT FUC 0.47561 0.755556
151 GLC GAL FUC 0.47561 0.755556
152 FUC LAT 0.47561 0.755556
153 FUC GAL GLC 0.47561 0.755556
154 GAL GAL GLC EMB MEC 0.474747 0.75
155 NPO A2G GAL 0.472527 0.714286
156 GAL A2G NPO 0.472527 0.714286
157 GAL NAG GAL 0.47191 0.957447
158 NAG BMA 0.469136 0.897959
159 NAG BDP NAG BDP NAG BDP NAG 0.46875 0.9
160 NAG GCU NAG GCU NAG GCU 5AX 0.46875 0.9
161 ABD 0.467391 0.977778
162 SLT 0.466019 0.918367
163 GLC GLC GLC BGC 0.464286 0.733333
164 GAL SIA NGA GAL 0.463636 0.865385
165 MAN MAN MAN GLC 0.463415 0.733333
166 NAG MAN GAL MAN MAN NAG GAL 0.46 0.9375
167 FUC NDG GAL 0.45977 0.978261
168 GAL NAG FUC 0.45977 0.978261
169 FUC NAG GAL 0.45977 0.978261
170 GAL NDG FUC 0.45977 0.978261
171 M13 0.459459 0.73913
172 MDM 0.459459 0.73913
173 GAL MBG 0.459459 0.73913
174 SIA SIA GAL NGA GAL 0.458333 0.849057
175 FUC GAL NAG GAL FUC 0.458333 0.957447
176 P3M 0.457831 0.6
177 CG3 A2G GAL 0.457447 0.703125
178 BGC GAL SIA 0.457143 0.9
179 SIA GAL BGC 0.457143 0.9
180 BGC SIA GAL 0.457143 0.9
181 GLA GLC SIA 0.457143 0.9
182 SIA GAL GLC 0.457143 0.9
183 SIA BGC GAL 0.457143 0.9
184 GAL BGC SIA 0.457143 0.9
185 G6S NAG 0.454545 0.762712
186 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.454545 0.9375
187 LB2 0.452055 0.733333
188 MAN GLC 0.452055 0.733333
189 M3M 0.452055 0.733333
190 CBS 0.451219 0.9375
191 NAG NDG 0.451219 0.9375
192 NAG GDL 0.451219 0.9375
193 CBS CBS 0.451219 0.9375
194 NAG NGA 0.451219 0.9375
195 NAG A2G 0.451219 0.9375
196 NAG NDG BMA 0.450549 0.865385
197 NAG NAG BMA 0.450549 0.865385
198 GAL FUC 0.447368 0.733333
199 A2G MBG 0.445783 0.957447
200 MBG A2G 0.445783 0.957447
201 MAN NAG 0.444444 1
202 MAG FUC GAL 0.443182 0.9375
203 GLA EGA 0.441558 0.73913
204 MMA MAN 0.44 0.73913
205 DR5 0.44 0.73913
206 4U0 0.439252 0.9
207 NAG FUC 0.439024 0.934783
208 FUC NAG 0.439024 0.956522
209 LAT GLA 0.438356 0.733333
210 GLC GLC FRU 0.438202 0.66
211 NAG MAN MMA 0.438202 0.957447
212 FUL GAL NAG 0.438202 0.978261
213 FUC GAL NDG 0.438202 0.978261
214 FUC GAL NAG 0.438202 0.978261
215 DR2 0.438202 0.978261
216 NDG GAL FUC 0.438202 0.978261
217 SIA NAG GAL GAL 0.4375 0.849057
218 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.436508 0.833333
219 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.436508 0.833333
220 GAL LOG 0.435294 0.803571
221 LOG GAL 0.435294 0.803571
222 GLC GLC BGC XYS BGC XYS 0.434783 0.702128
223 FUC BGC GAL 0.433735 0.755556
224 DR3 0.433333 0.978261
225 NAG GAL FUC 0.433333 0.978261
226 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.433071 0.833333
227 BGC GAL SIA NGA GAL SIA 0.430769 0.737705
228 NAG NAG NAG NAG NAG NAG 0.430233 0.918367
229 NAG NAG NAG 0.430233 0.918367
230 NAG NAG NDG 0.430233 0.918367
231 NDG NAG NAG NAG 0.430233 0.918367
232 NAG NAG NAG NDG 0.430233 0.918367
233 NDG NAG NAG 0.430233 0.918367
234 NDG NAG NAG NDG NAG 0.430233 0.918367
235 NDG NAG NAG NDG 0.430233 0.918367
236 NAG NAG NAG NAG NDG NAG 0.430233 0.918367
237 CTO 0.430233 0.918367
238 NAG NAG NAG NAG NAG NAG NAG NAG 0.430233 0.918367
239 NAG NAG NAG NAG 0.430233 0.918367
240 NAG NAG NAG NAG NAG 0.430233 0.918367
241 NAG NAG NAG NAG NDG 0.430233 0.918367
242 GLC ACI G6D GLC 0.43 0.8
243 GLC ACI GLD GAL 0.43 0.8
244 NAG BMA NAG MAN MAN NAG NAG 0.429907 0.918367
245 BMA BMA MAN 0.428571 0.717391
246 U63 0.428571 0.673469
247 AAO 0.427184 0.836735
248 ARE 0.427184 0.836735
249 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.425532 0.702128
250 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.425532 0.702128
251 BGC BGC BGC XYS GAL 0.425532 0.702128
252 BGC BGC BGC XYS BGC BGC 0.425532 0.702128
253 GLC FUC GAL FUC A2G 0.424242 0.957447
254 BGC FUC GAL FUC A2G 0.424242 0.957447
255 GAL NOK 0.423529 0.814815
256 GLC GLC GLC GLC GLC GLC 0.423529 0.733333
257 NOK GAL 0.423529 0.814815
258 NAG NAG BMA MAN MAN MAN MAN 0.421053 0.865385
259 A2G GAL NAG FUC 0.42 0.918367
260 BMA MAN MAN 0.419753 0.733333
261 2M4 0.418919 0.733333
262 BGC BGC 0.418919 0.733333
263 MAN MAN 0.418919 0.733333
264 BGC GAL SIA NGA 0.418803 0.865385
265 GAL BGC SIA NGA 0.418803 0.865385
266 SIA GAL BGC NGA 0.418803 0.865385
267 GLC ACI G6D BGC 0.418367 0.851064
268 GLC G6D ACI GLC 0.418367 0.851064
269 GLC ACI GLD GLC 0.418367 0.851064
270 GLC G6D ADH GLC 0.418367 0.851064
271 FUC GLA A2G 0.417582 0.978261
272 FUC GL0 A2G 0.417582 0.978261
273 A2G GAL FUC 0.417582 0.978261
274 NGA GAL FUC 0.417582 0.978261
275 A2G GLA FUC 0.417582 0.978261
276 FUC GAL A2G 0.417582 0.978261
277 GLA GAL BGC 5VQ 0.414634 0.708333
278 FUC NAG GLA GAL 0.414141 0.957447
279 GLC GLC ACI G6D GLC GLC 0.413462 0.8
280 ACR GLC GLC GLC 0.413462 0.8
281 GLC GLC AGL HMC GLC 0.413462 0.8
282 GLC GLC DAF BGC 0.413462 0.8
283 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.412844 0.918367
284 GAL SIA NGA GAL SIA 0.412281 0.865385
285 NAG MAN BMA 0.408602 1
286 NAG MAN MAN 0.408602 1
287 SGA MAG FUC 0.408163 0.709677
288 GLC AGL GLC HMC 0.407767 0.784314
289 CGC 0.407407 0.733333
290 GLC GLC XYP 0.406977 0.733333
291 GAL BGC BGC XYS 0.406593 0.702128
292 BGC SIA SIA GAL 0.403361 0.849057
293 SIA SIA GLA BGC 0.403361 0.849057
294 NAG BDP 0.402299 0.916667
295 MAN MAN BMA MAN 0.402299 0.733333
296 MAN MAN MAN MAN 0.402299 0.733333
297 GLC GLC G6D ACI GLC GLC GLC 0.401961 0.851064
298 MAL EDO 0.4 0.702128
299 G2F BGC BGC BGC BGC BGC 0.4 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YG0; Ligand: GAL NAG GAL BGC; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 4yg0.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NC9 TR3 0.03336 0.41662 1.82927
2 3FV1 DYH 0.001981 0.47172 3.04878
3 1YZX GSF 0.006098 0.42576 3.04878
4 5C5H 4YB 0.03842 0.40657 3.65854
5 4FJU NAI 0.02307 0.41516 5.4878
6 4FJU GLV 0.03011 0.41092 5.4878
7 4RGQ 1GP 0.03942 0.40776 6.09756
8 1QAN SAH 0.02974 0.40192 7.31707
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