Receptor
PDB id Resolution Class Description Source Keywords
5HZA 1.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GII.10 P DOMAIN IN COMPLEX WITH 3-FUCOS (3 FL) NOROVIRUS GII.10 NOROVIRUS P DOMAIN HMO 3-FUCOSYLLACTOSE HUMAN MILK VIRUPROTEIN
Ref.: STRUCTURAL BASIS FOR NOROVIRUS INHIBITION BY HUMAN OLIGOSACCHARIDES. J.VIROL. V. 90 4843 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:606;
B:603;
B:605;
A:604;
A:602;
B:601;
B:602;
A:601;
B:604;
A:605;
A:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
BGC FUC GAL C:1;
 Valid;
 none;
 ic50 = 5.6 mM
488.439 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GW1 1.9 Å NON-ENZYME: OTHER GII.10 HUMAN NOROVIRUS PROTRUDING DOMAIN IN COMPLEX WITH GLYCOCHENODEOXYCHOLATE (GCDCA) NORWALK VIRUS NOROVIRUS GII.10 P DOMAIN GCDCA HBGA VIRAL PROTEIN
Ref.: STRUCTURAL BASIS FOR HUMAN NOROVIRUS CAPSID BINDING ACIDS. J. VIROL. V. 93 2019
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
2 6GW1 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
3 4Z4Z - GLA FUC GLA n/a n/a
4 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
5 3Q3A - NAG GAL FUL n/a n/a
6 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
7 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
8 4Z4Y - GLA FUC GLA n/a n/a
9 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
10 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
11 3PA2 - NAG FUC GAL FUC n/a n/a
12 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
13 3Q38 - GAL FUC GLA n/a n/a
14 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
15 3PA1 - GAL FUC A2G n/a n/a
16 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
17 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
18 3Q39 - GAL FUC n/a n/a
19 5HZA ic50 = 5.6 mM BGC FUC GAL n/a n/a
20 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
21 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
22 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
70% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4OPS - NAG GAL FUC FUC n/a n/a
2 4OPO - NAG GAL FUC FUC n/a n/a
3 4WZL - NDG GAL FUC n/a n/a
4 4X06 - GLA FUC GLA n/a n/a
5 4WZE - NDG FUC GAL FUC n/a n/a
6 4OP7 - GLA FUC GLA n/a n/a
7 4X05 - GLA FUC GLA n/a n/a
8 4WZT - GLA FUC A2G n/a n/a
9 4X0C - NDG FUC GAL n/a n/a
10 4WZK - NDG GAL FUC n/a n/a
11 6H9V - MFU C7 H14 O5 C[C@H]1[C@....
12 4X07 - GLA FUC A2G n/a n/a
13 5LKC ic50 = 13 mM GLA FUC A2G n/a n/a
14 5LKG - GLC GAL FUC n/a n/a
15 6GW0 Kd = 0.000000064 M TUD C26 H45 N O6 S C[C@H](CCC....
16 6GVZ Kd = 0.4 uM CHO C26 H43 N O5 C[C@H](CCC....
17 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
18 6GW1 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
19 4Z4Z - GLA FUC GLA n/a n/a
20 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
21 3Q3A - NAG GAL FUL n/a n/a
22 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
23 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
24 4Z4Y - GLA FUC GLA n/a n/a
25 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
26 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
27 3PA2 - NAG FUC GAL FUC n/a n/a
28 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q38 - GAL FUC GLA n/a n/a
30 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
31 3PA1 - GAL FUC A2G n/a n/a
32 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
33 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
34 3Q39 - GAL FUC n/a n/a
35 5HZA ic50 = 5.6 mM BGC FUC GAL n/a n/a
36 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
37 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
38 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
39 4RM0 - NAG GAL FUC n/a n/a
40 3PUN - NDG FUC GAL FUC n/a n/a
41 3PVD - NDG FUC GAL SIA n/a n/a
42 6JYN - NAG GAL n/a n/a
43 6JYS - A2G THR GAL NAG n/a n/a
44 3R6K - GAL FUC GLA n/a n/a
45 6IS5 - GLC GAL FUC A2G n/a n/a
46 6GW4 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
47 2OBS - GL0 FUC A2G n/a n/a
48 2OBT - GAL FUC GLA n/a n/a
50% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4OPS - NAG GAL FUC FUC n/a n/a
2 4OPO - NAG GAL FUC FUC n/a n/a
3 4WZL - NDG GAL FUC n/a n/a
4 4X06 - GLA FUC GLA n/a n/a
5 4WZE - NDG FUC GAL FUC n/a n/a
6 4OP7 - GLA FUC GLA n/a n/a
7 4X05 - GLA FUC GLA n/a n/a
8 4WZT - GLA FUC A2G n/a n/a
9 4X0C - NDG FUC GAL n/a n/a
10 4WZK - NDG GAL FUC n/a n/a
11 6H9V - MFU C7 H14 O5 C[C@H]1[C@....
12 4X07 - GLA FUC A2G n/a n/a
13 5LKC ic50 = 13 mM GLA FUC A2G n/a n/a
14 5LKG - GLC GAL FUC n/a n/a
15 6GW0 Kd = 0.000000064 M TUD C26 H45 N O6 S C[C@H](CCC....
16 6GVZ Kd = 0.4 uM CHO C26 H43 N O5 C[C@H](CCC....
17 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
18 6GW1 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
19 4Z4Z - GLA FUC GLA n/a n/a
20 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
21 3Q3A - NAG GAL FUL n/a n/a
22 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
23 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
24 4Z4Y - GLA FUC GLA n/a n/a
25 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
26 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
27 3PA2 - NAG FUC GAL FUC n/a n/a
28 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q38 - GAL FUC GLA n/a n/a
30 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
31 3PA1 - GAL FUC A2G n/a n/a
32 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
33 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
34 3Q39 - GAL FUC n/a n/a
35 5HZA ic50 = 5.6 mM BGC FUC GAL n/a n/a
36 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
37 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
38 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
39 4RM0 - NAG GAL FUC n/a n/a
40 3PUN - NDG FUC GAL FUC n/a n/a
41 3PVD - NDG FUC GAL SIA n/a n/a
42 6JYN - NAG GAL n/a n/a
43 6JYS - A2G THR GAL NAG n/a n/a
44 4RDL - NDG FUC GAL FUC n/a n/a
45 4RDK - NDG GAL FUC FUC n/a n/a
46 3R6K - GAL FUC GLA n/a n/a
47 5N7M - GLC GAL FUC n/a n/a
48 2ZL6 - BGC GAL NAG GAL FUC n/a n/a
49 2ZL7 - GAL FUC NGA n/a n/a
50 3D26 - GAL FUC NGA n/a n/a
51 6IS5 - GLC GAL FUC A2G n/a n/a
52 4P25 - NAG FUC GAL FUC n/a n/a
53 4P3I - NAG GAL FUC n/a n/a
54 4P2N - NAG FUC GAL n/a n/a
55 4P26 - NAG GAL FUC A2G n/a n/a
56 4P1V - NAG GAL FUC n/a n/a
57 6GW4 Kd = 0.000000064 M CHO C26 H43 N O5 C[C@H](CCC....
58 2OBS - GL0 FUC A2G n/a n/a
59 2OBT - GAL FUC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC FUC GAL; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC FUC GAL 1 1
2 BGC FUC GAL 1 1
3 GAL FUC GAL 0.666667 1
4 BGC FUC GAL NAG GAL 0.6625 0.73913
5 NAG FUC GAL 0.652174 0.73913
6 BGC FUC GAL NAG 0.649351 0.73913
7 BGC GAL FUC GLA 0.633803 1
8 GAL NAG FUC GAL 0.618421 0.73913
9 BGC FUC GAL FUC A2G 0.6 0.723404
10 BGC GAL FUC 0.588235 1
11 GLC GAL BGC FUC 0.588235 1
12 NAG GAL FUC GLA 0.55 0.73913
13 NAG GAL FUC FUC 0.532468 0.723404
14 GLA NAG FUC GAL 0.53012 0.723404
15 HSH GLA FUC 0.526316 0.790698
16 GAL GLA 0.52459 0.970588
17 GLC GLC GLC GLC BGC GLC GLC 0.515625 0.970588
18 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.515625 0.970588
19 MAN BMA BMA BMA BMA BMA BMA 0.515625 0.970588
20 NDG FUC GAL FUC 0.512821 0.723404
21 GAL NAG GAL FUC FUC 0.511905 0.723404
22 GLC GAL NAG GAL FUC GLA 0.505495 0.73913
23 NDG GAL FUC FUC 0.5 0.693878
24 NAG GAL FUC A2G 0.493506 0.73913
25 FUC GAL 0.492308 0.970588
26 GAL FUC A2G 0.487179 0.73913
27 GLC BGC BGC BGC 0.484848 0.970588
28 BGC BGC BGC 0.484848 0.970588
29 BGC BGC BGC BGC BGC BGC BGC 0.484848 0.970588
30 BGC BGC BGC BGC BGC 0.484848 0.970588
31 BGC BGC BGC BGC BGC BGC 0.484848 0.970588
32 GAL FUC 0.484848 0.942857
33 BGC GAL FUC A2G 0.482759 0.73913
34 GLA NAG GAL FUC 0.481928 0.73913
35 NAG FUC 0.478873 0.717391
36 BGC GAL NAG GAL FUC FUC 0.478261 0.723404
37 MAG GAL FUC FUC 0.475 0.708333
38 XYS GAL FUC 0.473684 0.971429
39 NAG GAL FUC FUC A2G 0.47191 0.693878
40 NAG GAL 0.471429 0.755556
41 NAG GAL FUC 0.468354 0.73913
42 BGC GAL NAG GAL FUC 0.466667 0.73913
43 NDG GAL 0.464789 0.607143
44 GCU BGC 0.463768 0.888889
45 BGC GAL NGA GAL 0.4625 0.755556
46 MGL GAL 0.461538 0.971429
47 BMA MAN MAN MAN 0.461538 0.944444
48 BGC GLA GAL 0.460317 0.970588
49 BGC GAL GLA 0.457143 0.970588
50 GAL FUC NGA 0.45679 0.708333
51 MAG FUC GAL FUC 0.45679 0.708333
52 GAL NAG GAL 0.455696 0.755556
53 NAG FUC GAL FUC A2G 0.455556 0.693878
54 BHE 0.454545 0.790698
55 RR7 GLC 0.454545 0.916667
56 MAN GLA ABE 0.454545 0.944444
57 GAL SO4 GAL 0.452055 0.647059
58 BGC BGC BGC BGC BGC BGC BGC BGC 0.452055 0.970588
59 MAN BMA BMA 0.450704 0.916667
60 A2G GAL 0.450704 0.755556
61 BQZ 0.45 0.882353
62 GLC BGC G6D ACI 0.448276 0.755556
63 4YA 0.447368 0.790698
64 BGC GLC AGL GLC GLC GLC 0.447059 0.73913
65 GLC GLC GLC G6D ACI GLC GLC 0.444444 0.755556
66 BMA MAN MAN 0.444444 0.970588
67 MAN IPD MAN 0.441176 0.767442
68 MBG GLA 0.4375 0.971429
69 IPD MAN 0.434783 0.72093
70 GLC GAL NAG GAL FUC A2G 0.434343 0.693878
71 BGC GAL NAG GAL 0.433735 0.755556
72 NAG BMA 0.432432 0.673469
73 MGC GAL 0.430556 0.723404
74 TVD GAL 0.430556 0.693878
75 G2F SHG BGC BGC 0.430556 0.868421
76 BGC GAL GLA NGA GAL 0.430233 0.755556
77 GAL NAG GAL NAG GAL 0.428571 0.708333
78 ARE 0.425532 0.755556
79 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.425532 0.68
80 AAO 0.425532 0.755556
81 MAN MAN MAN 0.425 0.942857
82 GLC GLC AC1 0.424658 0.767442
83 MAN MAN 0.424242 0.914286
84 BMA BMA BMA BMA GLA 0.423077 0.970588
85 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.423077 0.970588
86 BGC XGP 0.422535 0.767442
87 ACG 0.421053 0.717391
88 GLC GLC AGL HMC 0.419355 0.73913
89 RAM MAN GLA TYV RAM GLC MAN GLA TYV 0.418367 0.894737
90 RZM 0.41791 0.673913
91 MBG GAL 0.41791 0.971429
92 NAG GAL GAL 0.417722 0.755556
93 MMA GLA ABE 0.417722 0.894737
94 NDG GLA GLC NAG GLC RAM 0.417476 0.693878
95 GPM GLC 0.416667 0.75
96 NDG NAG GLA NAG GLC RAM 0.415842 0.693878
97 NDG GLA NAG GLC RAM 0.415842 0.693878
98 GAL NAG GAL FUC 0.41573 0.708333
99 BGC OXZ 0.414286 0.653061
100 GLC EDO GLC 0.414286 0.916667
101 G2F BGC BGC BGC BGC BGC 0.413333 0.846154
102 BGC GLC GLC 0.413333 0.970588
103 GLC GLC G6D ACI 0.413043 0.723404
104 BGC GAL NGA 0.4125 0.755556
105 7D1 MAN 0.411765 0.864865
106 BGC 5VQ GAL GLA 0.410959 0.918919
107 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.410526 0.673469
108 GLC GLC G6D GLC ACI GLC 0.410526 0.723404
109 GLC GLC AC1 GLC GLC GLC 0.410526 0.723404
110 GLC GLC AGL HMC GLC 0.410526 0.723404
111 BGC GLC GLC GLC 0.410256 0.970588
112 XYS GLC GLC 0.410256 0.942857
113 GLC GLC GLC GLC GLC 0.410256 0.970588
114 AHR FUB 0.409836 0.833333
115 MAN NAG GAL 0.407407 0.755556
116 AOG FUC 0.407407 0.653846
117 NAG GAL BGC GAL 0.404762 0.755556
118 ABL 0.402778 0.6875
119 BGC OXZ BGC 0.402597 0.673469
120 BGC BGC XYS GAL 0.402439 0.916667
121 C4W NAG FUC BMA 0.4 0.653846
122 5QP 0.4 0.861111
123 BGC BGC BGC BGC 0.4 0.970588
124 BGC BGC BGC XYS BGC XYS 0.4 0.916667
125 AIG FUC 0.4 0.653846
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC FUC GAL; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NDG GAL FUC 0.9214
2 MAG FUC GAL 0.9113
3 NDG FUC GAL 0.9021
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GW1; Ligand: CHO; 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: 6gw1.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GW1; Ligand: CHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6gw1.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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