Receptor
PDB id Resolution Class Description Source Keywords
4YG6 1.46 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF GLYCAN RECOGNITION IN NEONATE-SPECIFIC R 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 D:1001;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
383.35 n/a O=C(N...
GAL NAG GAL BGC B:1001;
C:1001;
A:1001;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
none;
submit data
691.633 n/a O=C(N...
PO4 C:1005;
D:1003;
A:1005;
B:1005;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YG6 1.46 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF GLYCAN RECOGNITION IN NEONATE-SPECIFIC R 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4YG6 - 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 1205 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 (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: GAL NAG; Similar ligands found: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL 1 1
2 GAL NAG 1 1
3 GAL NGA A2G 0.881356 0.9375
4 NAG MAN BMA 0.822581 1
5 NAG NGA 0.693548 0.9375
6 NAG MBG 0.693548 0.957447
7 NAG A2G 0.693548 0.9375
8 NAG GAL BGC 0.657143 1
9 NAG GAL GAL NAG GAL 0.652778 0.9375
10 NGA GAL 0.646154 0.93617
11 NAG GDL 0.640625 0.9375
12 NDG NAG 0.640625 0.9375
13 CBS 0.640625 0.9375
14 CBS CBS 0.640625 0.9375
15 NGA GLA GAL BGC 0.635135 1
16 NAG GAL NAG 0.633803 0.9375
17 NAG MAN MAN MAN NAG 0.631579 0.9375
18 NGA GAL BGC 0.623188 1
19 FUC BGC GAL NAG 0.615385 0.978261
20 A2G MBG 0.606061 0.957447
21 MBG A2G 0.606061 0.957447
22 NDG NAG NAG 0.602941 0.918367
23 NAG NDG 0.602941 0.846154
24 NAG NAG NAG NAG NDG 0.602941 0.918367
25 NDG NAG NAG NAG 0.602941 0.918367
26 NAG NAG NDG NAG 0.602941 0.918367
27 CTO 0.602941 0.918367
28 NAG NAG 0.602941 0.846154
29 NAG NAG NAG NAG NAG 0.602941 0.918367
30 NAG NAG NAG NDG 0.602941 0.918367
31 NAG NAG NDG 0.602941 0.918367
32 NDG NAG NAG NDG 0.602941 0.918367
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.602941 0.918367
34 NAG NAG NAG NAG NAG NAG 0.602941 0.918367
35 A2G GLA FUC 0.597222 0.978261
36 FUC GLA A2G 0.597222 0.978261
37 FUC GAL A2G 0.597222 0.978261
38 A2G GAL FUC 0.597222 0.978261
39 NGA GAL FUC 0.597222 0.978261
40 NAG MAN MMA 0.583333 0.957447
41 3QL 0.577465 0.865385
42 MAN MAN NAG 0.567568 0.957447
43 GLA NAG GAL FUC 0.564103 0.978261
44 GAL NAG GAL FUC 0.564103 0.978261
45 NAG MAN MAN 0.56 1
46 M3M 0.559322 0.733333
47 MAG 0.559322 0.893617
48 2F8 0.559322 0.893617
49 MAN GLC 0.559322 0.733333
50 NGR 0.559322 0.733333
51 LB2 0.559322 0.733333
52 BGC FUC GAL FUC A2G 0.548781 0.957447
53 GLC FUC GAL FUC A2G 0.548781 0.957447
54 NAG NAG NAG NAG 0.546667 0.849057
55 NAG NAG NAG 0.546667 0.849057
56 NAG MAN BMA MAN NAG GAL 0.539326 0.9375
57 FUC GAL NAG GAL FUC 0.536585 0.957447
58 NAG AMU 0.532468 0.9
59 AH0 NAG 0.532468 0.833333
60 NAG MUB 0.532468 0.9
61 NAG MAN 0.528571 0.957447
62 GN1 0.52381 0.75
63 NG1 0.52381 0.75
64 Z4S NAG NAG 0.518987 0.849057
65 LAT NAG GAL 0.518987 1
66 GLC GAL NAG GAL 0.518987 1
67 BMA Z4Y NAG 0.518519 0.978261
68 BGC BGC BGC GLC BGC BGC 0.515625 0.733333
69 GLC BGC BGC BGC BGC BGC BGC 0.515625 0.733333
70 NAG BDP NAG BDP NAG BDP NAG 0.511905 0.9
71 3YW 0.507463 0.913043
72 MA8 0.507042 0.843137
73 NAG NM9 0.506494 0.882353
74 GAL NAG GAL NAG GAL NAG 0.506329 0.918367
75 NAG GAL GAL NAG 0.506329 0.9375
76 A2G GAL BGC FUC 0.505882 0.978261
77 NAG GAL 2NA 0.505495 0.882353
78 NOJ NAG NAG NAG 0.5 0.803571
79 A2G GAL 0.5 1
80 GAL NGA 0.5 1
81 GAL A2G 0.5 1
82 NOJ NAG NAG 0.5 0.818182
83 NGT NAG 0.5 0.775862
84 GAL NAG GAL GLC 0.493671 1
85 BGC GAL NAG GAL 0.493671 1
86 A2G GAL NAG FUC 0.488372 0.918367
87 FUC GAL NAG A2G 0.488372 0.918367
88 GAL NGA GLA BGC GAL 0.487805 1
89 DLD 0.4875 0.775862
90 TNR 0.485714 0.86
91 A2G GAL NAG FUC GAL GLC 0.484211 0.918367
92 GLC GAL NAG GAL FUC A2G 0.484211 0.918367
93 FUC BGC GAL NAG GAL 0.483146 0.978261
94 FHY 0.482353 0.849057
95 NAG AH0 0.481928 0.833333
96 GAL NAG GAL BGC 0.481928 0.957447
97 LEC NGA 0.481928 0.703125
98 BMA MAN MAN MAN 0.478261 0.733333
99 NAG GAL FUC FUC A2G 0.477273 0.918367
100 FUC GAL NAG A2G FUC 0.477273 0.918367
101 NAG A2G GAL 0.475 0.9375
102 NDG 0.474576 0.888889
103 BM3 0.474576 0.888889
104 HSQ 0.474576 0.888889
105 NGA 0.474576 0.888889
106 NAG 0.474576 0.888889
107 A2G 0.474576 0.888889
108 SN5 SN5 0.472222 0.803922
109 GAL NAG MAN 0.467532 1
110 P3M 0.465753 0.6
111 GYU 0.464789 0.767857
112 6Y2 0.464286 0.703125
113 NAG NAG NGT 0.464286 0.762712
114 GAL NAG GAL 0.4625 0.957447
115 GLA GAL NAG 0.460526 1
116 MAN BMA NAG 0.460526 1
117 SIA GAL NGA 0.458333 0.865385
118 NLC 0.457143 1
119 GAL NDG 0.457143 1
120 NDG GAL 0.457143 1
121 WZ5 0.455556 0.957447
122 BGA 0.449438 0.818182
123 MMA MAN NAG MAN NAG NAG 0.448276 0.9
124 NAG AMU NAG AMV 0.448276 0.882353
125 NAG BMA NAG MAN MAN NAG NAG 0.447917 0.918367
126 TCG 0.444444 0.775862
127 3PV 0.443182 0.9
128 NAG NAG BMA MAN 0.443182 0.865385
129 NAG NDG BMA 0.439024 0.865385
130 NAG NAG BMA 0.439024 0.865385
131 GAL NAG SIA GAL 0.438095 0.849057
132 GAL MGC 0.43662 0.957447
133 AO3 0.433333 0.692308
134 NAA NAA AMI 0.433333 0.692308
135 HD4 0.43038 0.741379
136 NAG MAN BMA NDG MAN NAG GAL 0.43 0.918367
137 CGC 0.428571 0.733333
138 6ZC 0.428571 0.68254
139 LEC 0.428571 0.68254
140 SIA NAG GAL GAL 0.427184 0.849057
141 NAG NAG BMA MAN MAN NAG GAL NAG 0.425743 0.918367
142 M5G 0.425743 0.9375
143 57S 0.425 0.741379
144 GLC NAG GAL GAL FUC 0.423913 0.978261
145 GAL GLC NAG GAL FUC 0.423913 0.978261
146 FUC GAL NAG GAL BGC 0.423913 0.978261
147 GUM 0.423913 0.803571
148 ALA NAG AH0 DAL 0.421053 0.818182
149 DR3 0.419753 0.978261
150 NAG BMA 0.418919 0.897959
151 NAG NAG BMA MAN NAG 0.418367 0.849057
152 GYT 0.417722 0.762712
153 1GN ACY GAL ACY 1GN BGC GAL BGC 0.417582 0.9375
154 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.417582 0.9375
155 NAG NAG BMA MAN MAN NAG NAG 0.417476 0.849057
156 8VZ 0.416667 0.918367
157 SNG 0.415385 0.816327
158 UMG 0.414894 0.803571
159 AMU 0.414286 0.87234
160 NAG AMU ALA DGL 0.414141 0.833333
161 MAN BMA MAN 0.410959 0.733333
162 NAG MU2 0.41 0.818182
163 NAG GDL PHJ 0.40625 0.737705
164 NAG NAG BMA MAN MAN 0.404255 0.9375
165 NAG BDP 0.402597 0.916667
166 GLA GAL NAG FUC GAL GLC 0.402062 0.978261
167 GC4 NAG 0.4 0.916667
168 JXD 0.4 0.661765
Ligand no: 2; Ligand: GAL NAG GAL BGC; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL BGC 1 1
2 NAG GAL GAL NAG GAL 0.769231 0.9
3 NAG NAG BMA MAN 0.759036 0.903846
4 GAL NAG GAL NAG GAL NAG 0.746835 0.882353
5 NAG GAL GAL NAG 0.746835 0.9
6 LAT NAG GAL 0.7375 0.957447
7 GLC GAL NAG GAL 0.7375 0.957447
8 GAL NAG GAL 0.7 1
9 FUC BGC GAL NAG GAL 0.677778 0.9375
10 NAG NDG BMA 0.670732 0.903846
11 NAG NAG BMA 0.670732 0.903846
12 GAL NAG MAN 0.62963 0.957447
13 GLA GAL NAG 0.625 0.957447
14 MAN BMA NAG 0.625 0.957447
15 NAG GAL NAG 0.607143 0.9
16 BGC BGC 0.605634 0.723404
17 BMA BMA 0.605634 0.723404
18 NAG NAG BMA BMA 0.595506 0.87037
19 NGA GLA GAL BGC 0.590909 0.957447
20 NAG NAG BMA MAN MAN 0.589474 0.9
21 NAG GAL BGC 0.588235 0.957447
22 FUC C4W NAG BMA MAN 0.584158 0.833333
23 NAG NAG BMA MAN MAN MAN MAN 0.575472 0.903846
24 GAL NAG GAL GLC 0.574713 0.957447
25 BGC GAL NAG GAL 0.574713 0.957447
26 GAL NGA GLA BGC GAL 0.566667 0.957447
27 MAN BMA NAG NAG MAN NAG GAL GAL 0.554455 0.882353
28 NAG MAN MAN MAN NAG GAL NAG GAL 0.554455 0.882353
29 NAG NAG NAG 0.551724 0.886792
30 NAG NAG NAG NAG 0.551724 0.886792
31 GAL NDG 0.531646 0.957447
32 NDG GAL 0.531646 0.957447
33 NLC 0.531646 0.957447
34 NAG NAG FUL BMA MAN MAN NAG GAL 0.530973 0.886792
35 NAG BMA 0.530864 0.938776
36 NAG MAN BMA NDG MAN NAG GAL 0.528302 0.882353
37 FUC BGC GAL NAG 0.526316 0.9375
38 NAG NAG BMA MAN MAN NAG GAL NAG 0.523364 0.882353
39 NAG MAN BMA MAN NAG GAL 0.514563 0.9
40 NAG NAG BMA MAN MAN NAG NAG 0.513761 0.886792
41 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.513761 0.9
42 8VZ 0.5125 0.882353
43 FUC C4W NAG BMA 0.51 0.833333
44 NAG NAG NAG NAG NDG 0.505882 0.882353
45 NAG NAG NDG 0.505882 0.882353
46 NDG NAG NAG 0.505882 0.882353
47 NAG NAG NAG NAG NAG 0.505882 0.882353
48 NAG NAG NAG NAG NAG NAG NAG NAG 0.505882 0.882353
49 CTO 0.505882 0.882353
50 NDG NAG NAG NAG 0.505882 0.882353
51 NDG NAG NAG NDG 0.505882 0.882353
52 NAG NAG NDG NAG 0.505882 0.882353
53 NAG NAG NAG NDG 0.505882 0.882353
54 NAG NAG NAG NAG NAG NAG 0.505882 0.882353
55 NAG NAG BMA MAN NAG 0.504762 0.886792
56 FUC GAL NAG GAL BGC 0.5 0.9375
57 GLC NAG GAL GAL FUC 0.5 0.9375
58 GAL GLC NAG GAL FUC 0.5 0.9375
59 BGC GAL NAG SIA GAL 0.495798 0.886792
60 SIA GAL NAG GAL BGC 0.495798 0.886792
61 SIA GAL NAG GAL GLC 0.495798 0.886792
62 BGC GAL NAG GAL FUC FUC 0.495146 0.918367
63 GLC GAL NAG GAL FUC FUC 0.495146 0.918367
64 NOJ NAG NAG NAG 0.494624 0.839286
65 NOJ NAG NAG 0.494624 0.854545
66 NAG MBG 0.493976 0.918367
67 GLA GAL NAG FUC GAL GLC 0.490385 0.9375
68 GAL NAG GAL FUC 0.484211 0.9375
69 GLA NAG GAL FUC 0.484211 0.9375
70 NGA GAL 0.482353 0.978723
71 GAL NAG 0.481928 0.957447
72 NAG GAL 0.481928 0.957447
73 A2G GAL NAG FUC GAL GLC 0.481481 0.882353
74 GLC GAL NAG GAL FUC A2G 0.481481 0.882353
75 GLA GAL GAL 0.481481 0.702128
76 NAG BMA MAN MAN MAN MAN 0.48 0.957447
77 Z4S NAG NAG 0.478723 0.818182
78 TCG 0.478261 0.75
79 NAG BMA NAG MAN MAN NAG NAG 0.476636 0.882353
80 BGC BGC BGC BGC BGC BGC BGC BGC 0.47619 0.702128
81 FUC C4W NAG BMA MAN MAN NAG 0.475 0.833333
82 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.472222 0.959184
83 NGA GAL BGC 0.47191 0.957447
84 NAG NDG 0.471264 0.884615
85 NAG NAG 0.471264 0.884615
86 M5G 0.468468 0.9
87 BGC BGC BGC GLC BGC BGC 0.468354 0.702128
88 GLC BGC BGC BGC BGC BGC BGC 0.468354 0.702128
89 FUC NAG GLA GAL 0.464646 0.958333
90 GAL BGC NAG GAL 0.462366 0.957447
91 GAL NGA A2G 0.460674 0.9
92 NAG GDL 0.458824 0.9
93 NDG NAG 0.458824 0.9
94 CBS 0.458824 0.9
95 CBS CBS 0.458824 0.9
96 A2G GAL 0.457831 0.957447
97 GAL NGA 0.457831 0.957447
98 GAL MGC 0.457831 0.918367
99 GAL A2G 0.457831 0.957447
100 FUC NAG GAL 0.456522 0.94
101 GAL NAG SIA GAL 0.452991 0.886792
102 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.45283 0.957447
103 MAN MAN NAG 0.451613 1
104 NAG MAN MMA 0.445652 0.918367
105 G2F BGC BGC BGC BGC BGC 0.44186 0.666667
106 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.436893 0.9
107 1GN ACY GAL ACY 1GN BGC GAL BGC 0.436893 0.9
108 MBG A2G 0.436782 0.918367
109 A2G MBG 0.436782 0.918367
110 NAG MAN BMA 0.434783 0.957447
111 FUC C4W NAG BMA MAN MAN NAG NAG 0.434426 0.833333
112 BGC BGC XYS BGC XYS GAL 0.431373 0.729167
113 M13 0.43038 0.708333
114 GAL MBG 0.43038 0.708333
115 MDM 0.43038 0.708333
116 GAL BGC BGC XYS 0.430108 0.708333
117 A2G GAL NAG FUC 0.427184 0.882353
118 FUC GAL NAG A2G 0.427184 0.882353
119 DLD 0.42268 0.75
120 AGL GLC 0.421687 0.857143
121 FUC GAL NAG GAL FUC 0.421569 0.918367
122 MAN MAN MAN GLC 0.420455 0.702128
123 NAG NAG NGT 0.42 0.737705
124 GAL NDG FUC 0.419355 0.9375
125 FUC NDG GAL 0.419355 0.9375
126 QPU 0.419355 0.875
127 GAL NGA GAL SIA 0.418803 0.886792
128 G6S NAG 0.414894 0.703125
129 NAG FUC 0.413793 0.895833
130 A2G GAL BGC FUC 0.413462 0.9375
131 8VW 0.413462 0.818182
132 NAG A2G GAL 0.412371 0.9
133 FUC C4W NAG BMA MAN NAG 0.411765 0.833333
134 FUC NAG 0.411111 0.92
135 A2G GAL FUC 0.410526 0.9375
136 A2G GLA FUC 0.410526 0.9375
137 FUC GAL A2G 0.410526 0.9375
138 NGA GAL FUC 0.410526 0.9375
139 FUC GLA A2G 0.410526 0.9375
140 NAG NGA 0.409091 0.9
141 NAG A2G 0.409091 0.9
142 3QL 0.408602 0.833333
143 NAG AMU NAG AMV 0.407767 0.849057
144 UMG 0.407407 0.775862
145 GAL NOK 0.406593 0.836364
146 ASN NAG NAG BMA MAN MAN NAG NAG 0.406504 0.821429
147 GAL A2G THR 0.40625 0.849057
148 MAN GLC 0.405063 0.702128
149 M3M 0.405063 0.702128
150 LB2 0.405063 0.702128
151 NGR 0.405063 0.702128
152 MAG FUC GAL 0.404255 0.9
153 BGC BGC BGC XYS GAL 0.40404 0.708333
154 GLC FUC GAL FUC A2G 0.403846 0.918367
155 NBG BGC BGC XYS BGC XYS XYS 0.403846 0.958333
156 BGC FUC GAL FUC A2G 0.403846 0.918367
157 NAG GCU NAG GCD 0.403509 0.836364
158 GAL A2G MBN 0.402062 0.918367
159 GAL SER A2G 0.4 0.884615
160 FUC GAL NAG 0.4 0.9375
161 GLC GLC XYP 0.4 0.702128
162 A2G SER GAL 0.4 0.884615
163 FUL GAL NAG 0.4 0.9375
164 NAG GAL FUC 0.4 0.9375
165 DR2 0.4 0.9375
166 GAL NAG FUC 0.4 0.9375
167 NDG GAL FUC 0.4 0.9375
168 NGA SER GAL 0.4 0.884615
169 FUC GAL NDG 0.4 0.9375
170 GAL TNR 0.4 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YG6; Ligand: GAL NAG; 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: 4yg6.bio4) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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