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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
691.633 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 1443 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 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 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 : 4YG0; Ligand: GAL NAG GAL BGC; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 4yg0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4RRG A3T None
2 3NC9 TR3 1.82927
3 2D4N DUP 1.97368
4 3FV1 DYH 3.04878
5 5CMK GLU 3.04878
6 1YZX GSF 3.04878
7 5C5H 4YB 3.65854
8 4FJU NAI 5.4878
9 4FJU GLV 5.4878
10 4RGQ 1GP 6.09756
11 4RGQ NDP 6.09756
12 1M5B BN1 6.70732
13 3O9L LPN 7.31707
14 1QAN SAH 7.31707
15 5XIJ ANP 7.31707
16 5XIJ 873 7.31707
17 5XWC 2IT 10.9756
18 5XWC NAP 10.9756
19 5XWC 8GL 10.9756
20 5GUD NDP 12.1951
21 5GUD 2IT 12.1951
22 4U03 GTP 14.6341
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