Receptor
PDB id Resolution Class Description Source Keywords
3PUN 2.05 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P DOMAIN DIMER OF NOROVIRUS VA207 WITH TETRASACCHARIDE HUMAN CALICIVIRUS GREEK KEY MIXED ALPHA/BETA STRUCTURE RECEPTOR BINDING CARBOHYDRATE/SUGAR BINDING CAPSID VIRAL PROTEIN
Ref.: CRYSTALLOGRAPHY OF A LEWIS-BINDING NOROVIRUS, ELUCI STRAIN-SPECIFICITY TO THE POLYMORPHIC HUMAN HISTO-B GROUP ANTIGENS PLOS PATHOG. V. 7 02152 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDG FUC GAL FUC D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
675.634 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PUN 2.05 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P DOMAIN DIMER OF NOROVIRUS VA207 WITH TETRASACCHARIDE HUMAN CALICIVIRUS GREEK KEY MIXED ALPHA/BETA STRUCTURE RECEPTOR BINDING CARBOHYDRATE/SUGAR BINDING CAPSID VIRAL PROTEIN
Ref.: CRYSTALLOGRAPHY OF A LEWIS-BINDING NOROVIRUS, ELUCI STRAIN-SPECIFICITY TO THE POLYMORPHIC HUMAN HISTO-B GROUP ANTIGENS PLOS PATHOG. V. 7 02152 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3PUN - NDG FUC GAL FUC n/a n/a
2 3PVD - NDG FUC GAL SIA n/a n/a
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: NDG FUC GAL FUC; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 NDG FUC GAL FUC 1 1
2 NAG GAL FUC FUC 0.940298 1
3 NAG FUC GAL 0.8 0.978723
4 MAG FUC GAL FUC 0.756757 0.979167
5 NAG GAL FUC 0.753425 0.978723
6 NAG GAL FUC A2G 0.739726 0.978723
7 MAG GAL FUC FUC 0.710526 0.979167
8 NAG FUC GAL FUC A2G 0.702381 0.959184
9 NAG GAL FUC FUC A2G 0.662791 0.959184
10 GAL NAG GAL FUC FUC 0.654762 1
11 MAG SGA FUC 0.642857 0.71875
12 GLA NAG GAL FUC 0.607143 0.978723
13 NAG FUC 0.60274 0.957447
14 BGC GAL FUC 0.6 0.723404
15 GLC GAL BGC FUC 0.6 0.723404
16 NAG NON FUC GAL FUC 0.597826 0.854545
17 BGC GAL NAG GAL FUC FUC 0.591398 1
18 GAL NAG GAL FUC 0.568182 0.938776
19 BGC GAL NAG GAL FUC 0.565217 0.978723
20 NAG GAL FUC GLA 0.563218 0.978723
21 NDG GAL FUC FUC 0.552941 0.92
22 GAL NAG FUC GAL 0.551724 0.978723
23 XYS GAL FUC 0.55 0.708333
24 BGC FUC GAL FUC A2G 0.538462 1
25 BGC FUC GAL 0.512821 0.723404
26 GLC BGC FUC GAL 0.512821 0.723404
27 GLA NAG FUC GAL 0.51087 0.958333
28 GAL FUC A2G 0.505882 0.978723
29 MAG FUC G4S 0.505495 0.707692
30 BGC GAL FUC A2G 0.5 0.978723
31 BGC FUC GAL NAG 0.494624 0.978723
32 NAG GAL 0.493506 0.957447
33 A2G GAL 0.493506 0.957447
34 NAG FUC GAL SIA 0.490909 0.903846
35 MAG FUC SGA 0.483871 0.707692
36 BGC FUC GAL NAG GAL 0.479592 0.978723
37 BHE 0.47619 0.636364
38 AMU NAG 0.47191 0.94
39 4YA 0.46988 0.636364
40 GLC GAL NAG GAL FUC GLA 0.460784 0.978723
41 A2G NAG 0.45679 0.938776
42 BGC GAL FUC GLA 0.454545 0.723404
43 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.45098 0.957447
44 NAG NAG BMA MAN NAG 0.44898 0.959184
45 NDG NAG GLA NAG GLC RAM 0.448598 0.959184
46 NDG GLA NAG GLC RAM 0.448598 0.959184
47 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.446602 0.957447
48 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.445545 0.94
49 GAL FUC GAL 0.444444 0.723404
50 NAG GAL GAL 0.44186 0.957447
51 GLC GAL NAG GAL FUC A2G 0.439252 0.959184
52 GDL NAG 0.439024 0.938776
53 NDG GLA GLC NAG GLC RAM 0.436364 0.959184
54 MAN MAN NAG 0.433333 0.918367
55 MAN NAG GAL 0.431818 0.957447
56 NAG GAL BGC GAL 0.428571 0.957447
57 MMA MAN NAG 0.426966 0.958333
58 NAG G6S 0.426966 0.703125
59 NAG TA5 FUC 0.425532 0.69697
60 NAG BMA MAN MAN NAG GAL NAG GAL 0.424528 0.959184
61 TVD GAL 0.419753 0.92
62 NAG NAG NAG NAG NAG NAG 0.418605 0.959184
63 NDG NAG NAG NAG NAG 0.418605 0.959184
64 NAG NAG NAG NAG NAG 0.418605 0.959184
65 NAG NAG NAG NAG NAG NAG NAG NAG 0.418605 0.959184
66 ASG GC4 0.414894 0.676923
67 MAN NAG 0.414634 0.957447
68 HSH A2G FUC 0.414141 0.854545
69 BGC GAL SIA NGA GAL FUC 0.414062 0.903846
70 MAN MAN MAN NAG NAG 0.412371 0.938776
71 A2G GAL NAG 0.408602 0.938776
72 ASG IDR ASG IDR 0.407767 0.707692
73 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40708 0.938776
74 NAG BDP 0.406977 0.918367
75 NDG BMA MAN MAN NAG GAL NAG 0.405405 0.959184
76 BGC GAL NGA 0.404494 0.957447
77 NAG GAL NAG GAL NAG GAL 0.404255 0.959184
78 NAG GAL NAG GAL 0.404255 0.938776
79 NGS FUC GLA SIA 0.403226 0.712121
80 MGC GAL 0.402439 0.958333
81 BGC GAL NGA GAL 0.402174 0.957447
82 NAG GAL NAG 0.402174 0.938776
83 BMA MAN MAN NAG GAL NAG 0.401869 0.938776
84 NAG NAG BMA MAN MAN NAG GAL NAG 0.401786 0.959184
85 NDG BMA MAN MAN NAG MAN MAN 0.401786 0.938776
86 MAN MAN MAN GLC 0.4 0.702128
87 NAG BDP NAG BDP NAG BDP NAG 0.4 0.94
Similar Ligands (3D)
Ligand no: 1; Ligand: NDG FUC GAL FUC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG FUC GAL FUC 0.9659
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PUN; Ligand: NDG FUC GAL FUC; 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: 3pun.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PUN; Ligand: NDG FUC GAL FUC; 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: 3pun.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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