Receptor
PDB id Resolution Class Description Source Keywords
3PVD 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P DOMAIN DIMER OF NOROVIRUS VA207 COMPL 3'-SIALYL-LEWIS X 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
SIA GAL NDG FUC A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
819.74 n/a O=C([...
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 1256 families.
1 3PUN - FUC GAL NDG FUC n/a n/a
2 3PVD - SIA GAL NDG FUC n/a n/a
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4OPS - FUC GAL NAG FUC n/a n/a
2 4OPO - FUC NAG GAL FUC n/a n/a
3 4WZL - FUC NDG GAL n/a n/a
4 4X06 - FUC GLA GLA n/a n/a
5 4WZE - FUC NDG GAL FUC n/a n/a
6 4OP7 - FUC GLA GLA n/a n/a
7 4X05 - FUC GLA GLA n/a n/a
8 4WZT - FUC GLA A2G n/a n/a
9 4X0C - FUC NDG GAL n/a n/a
10 4WZK - FUC GAL NDG n/a n/a
11 4X07 - FUC GLA A2G n/a n/a
12 5LKC ic50 = 13 mM FUC GLA A2G n/a n/a
13 5LKG - FUC GAL GLC n/a n/a
14 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
15 4Z4Z - FUC GLA GLA n/a n/a
16 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
17 3Q3A - FUL GAL NAG n/a n/a
18 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
19 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
20 4Z4Y - FUC GLA GLA n/a n/a
21 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
22 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
23 3PA2 - FUC GAL NAG FUC n/a n/a
24 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
25 3Q38 - FUC GAL GLA n/a n/a
26 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
27 3PA1 - FUC GAL A2G n/a n/a
28 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q39 - FUC GAL n/a n/a
30 5HZA ic50 = 5.6 mM FUC BGC GAL n/a n/a
31 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
32 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
33 4RM0 - FUC NAG GAL n/a n/a
34 3PUN - FUC GAL NDG FUC n/a n/a
35 3PVD - SIA GAL NDG FUC n/a n/a
36 3R6K - FUC GAL GLA n/a n/a
37 2OBS - FUC GL0 A2G n/a n/a
38 2OBT - FUC GAL GLA n/a n/a
50% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4OPS - FUC GAL NAG FUC n/a n/a
2 4OPO - FUC NAG GAL FUC n/a n/a
3 4WZL - FUC NDG GAL n/a n/a
4 4X06 - FUC GLA GLA n/a n/a
5 4WZE - FUC NDG GAL FUC n/a n/a
6 4OP7 - FUC GLA GLA n/a n/a
7 4X05 - FUC GLA GLA n/a n/a
8 4WZT - FUC GLA A2G n/a n/a
9 4X0C - FUC NDG GAL n/a n/a
10 4WZK - FUC GAL NDG n/a n/a
11 4X07 - FUC GLA A2G n/a n/a
12 5LKC ic50 = 13 mM FUC GLA A2G n/a n/a
13 5LKG - FUC GAL GLC n/a n/a
14 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
15 4Z4Z - FUC GLA GLA n/a n/a
16 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
17 3Q3A - FUL GAL NAG n/a n/a
18 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
19 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
20 4Z4Y - FUC GLA GLA n/a n/a
21 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
22 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
23 3PA2 - FUC GAL NAG FUC n/a n/a
24 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
25 3Q38 - FUC GAL GLA n/a n/a
26 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
27 3PA1 - FUC GAL A2G n/a n/a
28 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q39 - FUC GAL n/a n/a
30 5HZA ic50 = 5.6 mM FUC BGC GAL n/a n/a
31 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
32 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
33 4RM0 - FUC NAG GAL n/a n/a
34 3PUN - FUC GAL NDG FUC n/a n/a
35 3PVD - SIA GAL NDG FUC n/a n/a
36 4RDL - FUC GAL NDG FUC n/a n/a
37 4RDK - FUC NDG GAL FUC n/a n/a
38 3R6K - FUC GAL GLA n/a n/a
39 5N7M - GLC GAL FUC n/a n/a
40 2ZL6 - FUC GAL NAG GAL BGC n/a n/a
41 2ZL7 - FUC GAL NGA n/a n/a
42 3D26 - NGA GAL FUC n/a n/a
43 4P25 - FUC GAL NAG FUC n/a n/a
44 4P3I - GAL NAG FUC n/a n/a
45 4P2N - GAL NAG FUC n/a n/a
46 4P26 - A2G GAL NAG FUC n/a n/a
47 4P1V - FUC GAL NAG n/a n/a
48 2OBS - FUC GL0 A2G n/a n/a
49 2OBT - FUC GAL GLA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL NDG FUC; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG FUC SIA GAL 1 1
2 SIA GAL NDG FUC 1 1
3 FUC NDG GAL SIA 1 1
4 SIA GAL NAG FUC 1 1
5 NDG FUC SIA GAL 1 1
6 SIA GLA NAG FUC 1 1
7 SIA GLA NGS FUC 0.840708 0.8125
8 SIA GAL MAG FUC 0.833333 0.962264
9 SIA GAL A2G 0.745283 1
10 NGA GAL SIA 0.745283 1
11 SIA GAL NAG 0.722222 1
12 NAG SIA GAL 0.722222 1
13 SIA GAL NAG SIA 0.695652 0.981132
14 BGC SIA GAL 0.690909 0.961538
15 SIA GAL GLC 0.690909 0.961538
16 GAL BGC SIA 0.690909 0.961538
17 GLA GLC SIA 0.690909 0.961538
18 BGC GAL SIA 0.690909 0.961538
19 SIA BGC GAL 0.690909 0.961538
20 SIA GAL BGC 0.690909 0.961538
21 GAL SIA NGA GAL SIA 0.686957 1
22 NAG GAL NGC 0.663793 0.962264
23 GAL NGA GAL SIA 0.65812 1
24 SIA GAL NGA GAL 0.65812 1
25 SIA SIA GAL NGA GAL SIA 0.642857 0.981132
26 BGC SIA SIA GAL 0.639344 0.981132
27 SIA SIA GLA BGC 0.639344 0.981132
28 SIA GAL NGS 0.633333 0.8125
29 SIA GAL NDG SIA 0.625 0.945455
30 GAL BGC GAL SIA NGA SIA 0.624 1
31 BGC GAL SIA SIA GAL NGA 0.624 1
32 SIA GAL 0.619048 0.961538
33 GAL SIA NGA GAL 0.616667 1
34 SIA 2FG NAG 0.615385 0.928571
35 SIA SIA GAL NGA GAL 0.612403 0.981132
36 4U2 0.6 0.980769
37 MN0 GAL GLC 0.59322 0.924528
38 SIA 2FG 0.587156 0.892857
39 SIA GAL BGC NGA GAL 0.581395 1
40 GAL NGA GAL BGC SIA 0.581395 1
41 BGC GAL SIA NGA GAL 0.581395 1
42 GAL NGA SIA GAL BGC 0.581395 1
43 SLT 0.57265 0.942308
44 SIA SIA GAL 0.57265 0.981132
45 SIA GAL NGA 0.571429 1
46 NGC GAL NGA POL AZI 0.557252 0.784615
47 BGC GAL SIA NGA GAL SIA 0.553191 0.852459
48 NGC MBG 0.548673 0.907407
49 BGC GAL CEQ SLB NGA GAL SIA SIA 0.544218 0.866667
50 SIA GAL BGC NGA 0.542636 1
51 BGC GAL SIA NGA 0.542636 1
52 GAL BGC SIA NGA 0.542636 1
53 NAG GAL SIA 0.540984 0.981132
54 5N6 GAL 0.53913 0.962264
55 GAL NDG FUC 0.538462 0.884615
56 FUC NAG GAL 0.538462 0.884615
57 FUC NDG GAL 0.538462 0.884615
58 GAL NAG FUC 0.538462 0.884615
59 Z3Q GAL 5N6 0.530303 0.83871
60 SIA GAL BGC 16C 0.527397 0.83871
61 BGC 18C GAL SIA 0.52027 0.83871
62 SIA NAG GAL 0.512 0.945455
63 SIA GAL SIA BGC NGA 0.510638 0.981132
64 SIA GAL SIA GLC NGA 0.510638 0.981132
65 BGC GAL NAG SIA GAL 0.50365 0.981132
66 SIA GAL NAG GAL BGC 0.50365 0.981132
67 SIA GAL NAG GAL GLC 0.50365 0.981132
68 SIA NAG GAL GAL 0.492308 0.981132
69 4U1 0.492063 0.962264
70 FUC NAG GAL FUC 0.490909 0.903846
71 GAL NDG FUC FUC 0.490909 0.903846
72 FUC NDG GAL FUC 0.490909 0.903846
73 GAL NAG FUC FUC 0.490909 0.903846
74 BCW 0.490909 0.903846
75 FUC GAL NDG FUC 0.490909 0.903846
76 FUC GAL NAG FUC 0.490909 0.903846
77 BDZ 0.490909 0.903846
78 GAL NAG SIA GAL 0.488722 0.981132
79 SIA GAL NAG GAL 0.488722 0.981132
80 GAL TNR SIA 0.480916 0.962963
81 4U0 0.472441 0.924528
82 GAL SIA 0.469565 0.943396
83 FUC GAL NAG A2G FUC 0.46281 0.942308
84 NAG GAL FUC FUC A2G 0.46281 0.942308
85 SIA GAL SIA BGC NGA CEQ 0.458065 0.8
86 BGC 18C GAL NGA SIA GAL 0.449102 0.83871
87 SIA CMO 0.447619 0.87037
88 SGA MAG FUC 0.436975 0.738462
89 GLA NAG GAL FUC 0.432203 0.884615
90 GAL NAG GAL FUC 0.432203 0.884615
91 FUC NAG GLA GAL 0.429752 0.903846
92 FUC NAG 0.424528 0.865385
93 SIA SIA 0.420168 0.962264
94 SLB SIA 0.420168 0.962264
95 FUC BGC GAL NAG 0.418033 0.884615
96 SLB SIA SIA 0.416667 0.962264
97 SIA SIA SIA SLB 0.416667 0.962264
98 SIA SIA SIA SIA SIA SIA SIA 0.416667 0.962264
99 SLB SIA SIA SIA SIA 0.416667 0.962264
100 MAG FUC GAL 0.415929 0.886792
101 SIA SIA SIA 0.41129 0.962264
102 FUC BGC GAL NAG GAL 0.409449 0.884615
103 SIA NAG 0.406504 0.910714
104 BGC GAL NAG GAL FUC FUC 0.4 0.903846
105 GLC GAL NAG GAL FUC FUC 0.4 0.903846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PUN; Ligand: FUC GAL NDG FUC; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 3pun.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NME 159 0.01315 0.40904 2.17391
2 4HWT 1B2 0.02635 0.40045 2.21519
3 1QFY FAD 0.03892 0.4107 2.27273
4 1QFY NAP 0.03892 0.4107 2.27273
5 3HBN UDP 0.01966 0.4066 2.83688
6 1LSH PLD 0.03302 0.40917 2.8481
7 1OFL NGK GCD 0.01023 0.40235 3.48101
8 4CNG SAH 0.03363 0.4071 3.52941
9 5BO9 CSF 0.02897 0.40474 3.79747
10 1BXG NAD 0.008054 0.44305 4.11392
11 4N1T 2GD 0.01311 0.43554 4.40252
12 4DSU BZI 0.003025 0.42776 4.7619
13 3Q9T FAY 0.03632 0.4161 5.06329
14 1XTQ GDP 0.02335 0.40579 5.64972
15 4A0M NAD 0.03122 0.41056 5.6962
16 5XDT MB3 0.03334 0.41106 6.16883
17 2ICK DMA 0.01339 0.41268 10.7296
Pocket No.: 2; Query (leader) PDB : 3PUN; Ligand: FUC GAL NDG FUC; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3pun.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C5H 4YB 0.03261 0.40734 2.8481
2 1MUU SUC 0.0219 0.4034 3.48101
3 5WB6 9ZM 0.0349 0.40452 6.14754
4 2WZ5 MET 0.003877 0.41237 12.4183
Feedback