Receptor
PDB id Resolution Class Description Source Keywords
3PA1 1.48 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P DOMAIN FROM NORWALK VIRUS STRAIN VIET COMPLEX WITH HBGA TYPE A NORWALK VIRUS NOROVIRUS P-DOMAIN CAPSID RECEPTOR HISTO BLOOD GROUP ANT(HBGA) VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURES OF GII.10 AND GII.12 NOROVIRUS P DOMAINS IN COMPLEX WITH HISTO-BLOOD GROUP ANTIGENS DETAILS FOR A POTENTIAL SITE OF VULNERABILITY. J.VIROL. V. 85 6687 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:10;
A:13;
A:15;
A:16;
A:5;
A:6;
A:7;
A:8;
B:1;
B:11;
B:12;
B:14;
B:2;
B:4;
B:9;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
IMD A:18;
B:17;
 Invalid;
Invalid;
 none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
GAL FUC A2G C:1;
 Valid;
 none;
 submit data
529.492 n/a O=C(N...
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: GAL FUC A2G; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL FUC A2G 1 1
2 GAL FUC GAL 0.691176 0.73913
3 BGC FUC GAL FUC A2G 0.682927 0.978723
4 BGC GAL FUC A2G 0.674699 1
5 NAG GAL FUC FUC A2G 0.658824 0.938776
6 NAG FUC GAL FUC A2G 0.658824 0.938776
7 BGC FUC GAL NAG 0.650602 1
8 HSH A2G FUC 0.642857 0.836364
9 MAN NAG 0.605634 0.978261
10 A2G NAG 0.589041 0.958333
11 GLC GAL NAG GAL FUC A2G 0.583333 0.938776
12 GAL FUC NGA 0.580247 0.918367
13 NAG FUC 0.575342 0.978261
14 GAL NGA A2G 0.564103 0.958333
15 NAG GAL FUC 0.555556 1
16 BMA MAN NAG 0.555556 0.978261
17 MBG NAG 0.546667 0.978723
18 GDL NAG 0.546667 0.958333
19 GLA NAG GAL FUC 0.546512 1
20 NDG NAG GLA NAG GLC RAM 0.545455 0.938776
21 NDG GLA NAG GLC RAM 0.545455 0.938776
22 BGC GAL NGA 0.5375 0.978261
23 NDG NAG 0.532468 0.938776
24 GAL NGA 0.532468 0.916667
25 NAG FUC GAL 0.530864 1
26 NDG GLA GLC NAG GLC RAM 0.529412 0.938776
27 GAL NAG FUC GAL 0.528736 1
28 NAG GAL FUC A2G 0.52439 1
29 NAG GAL FUC GLA 0.522727 1
30 BGC FUC GAL NAG GAL 0.521277 1
31 MBG A2G 0.519481 0.978723
32 NDG NAG NAG NAG NAG 0.518987 0.938776
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.518987 0.938776
34 NAG NAG NAG NAG NAG NAG 0.518987 0.938776
35 NAG NAG NAG NAG NAG 0.518987 0.938776
36 BGC GAL NAG 0.511905 0.978261
37 NAG GAL NAG 0.511905 0.958333
38 MAN GLA ABE 0.506173 0.708333
39 MMA MAN NAG 0.506024 0.978723
40 NDG FUC GAL FUC 0.505882 0.978723
41 NAG GAL FUC FUC 0.505882 0.978723
42 GAL NAG GAL FUC FUC 0.505495 0.978723
43 3QL 0.5 0.884615
44 BGC GAL GLA NGA 0.5 0.978261
45 NAG BDP NAG BDP NAG BDP NAG 0.5 0.92
46 GAL NAG GAL FUC 0.494505 0.958333
47 MAN MAN NAG 0.494118 0.9375
48 BGC FUC GAL 0.487179 0.73913
49 GLC BGC FUC GAL 0.487179 0.73913
50 GLC GAL NAG GAL FUC GLA 0.484848 1
51 MAN MAN MAN NAG NAG 0.483516 0.958333
52 NAG GAL GLC NAG GLC RAM 0.483516 0.958333
53 BGC GAL NAG GAL FUC 0.479167 1
54 MAN NAG GAL 0.47619 0.978261
55 2F8 0.471429 0.914894
56 MAG 0.471429 0.914894
57 MAG GAL FUC FUC 0.471264 0.958333
58 MAG FUC GAL FUC 0.471264 0.958333
59 GAL NAG GAL 0.470588 0.978261
60 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.469388 0.92
61 A2G GAL 0.467532 0.978261
62 AMU NAG 0.465909 0.92
63 AH0 NAG 0.465909 0.851852
64 A2G GAL NAG 0.465909 0.958333
65 NAG NGO 0.465116 0.867925
66 NAG NAG NAG 0.45977 0.867925
67 NAG NAG NAG NAG NAG NAG NAG 0.45977 0.867925
68 NAG NAG NAG NAG 0.45977 0.867925
69 NAG NAG BMA MAN NAG 0.458333 0.938776
70 GLA NAG FUC GAL 0.457447 0.978723
71 BMA Z4Y NAG 0.456522 0.957447
72 Z4S NAG NAG 0.455556 0.867925
73 BMA MAN MAN NAG GAL NAG 0.45098 0.958333
74 BGC GAL FUC GLA 0.448276 0.73913
75 MAG SGA FUC 0.446809 0.730159
76 GN1 0.445946 0.736842
77 NG1 0.445946 0.736842
78 BGC GAL NAG GAL FUC FUC 0.445545 0.978723
79 GAL NAG 0.444444 0.978261
80 GAL NAG GAL NAG GAL 0.444444 0.958333
81 NM9 NAG 0.443182 0.901961
82 LEC NGA 0.44086 0.71875
83 GLC GAL BGC FUC 0.439024 0.73913
84 BGC GAL FUC 0.439024 0.73913
85 NGT NAG 0.438202 0.793103
86 GYP GZL NAG 0.4375 0.92
87 Z3Q NGA 0.433333 0.779661
88 NAG GAL 0.43038 0.978261
89 MGC GAL 0.43038 0.978723
90 C4W NAG FUC BMA 0.43 0.884615
91 NAG GAL NAG GAL 0.428571 0.958333
92 NAG GAL NAG GAL NAG GAL 0.428571 0.938776
93 C4W NAG FUC BMA MAN NAG 0.428571 0.884615
94 MMA MAN NAG MAN NAG NAG 0.427083 0.92
95 BGC GAL NGA GAL 0.426966 0.978261
96 NAG AH0 0.425532 0.851852
97 NAG NOJ NAG NAG 0.423913 0.821429
98 NAG NOJ NAG 0.423913 0.836364
99 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.421488 0.793103
100 YZ0 MAN MAN NAG MAN 0.42 0.978723
101 GYU 0.419753 0.785714
102 TNR 0.419753 0.843137
103 NAG TA5 FUC 0.419355 0.681818
104 3YW 0.417722 0.893617
105 BGC GAL NAG GAL 0.417582 0.978261
106 MAG FUC SGA 0.416667 0.692308
107 C4W NAG FUC BMA MAN NAG GAL 0.415929 0.793103
108 HSH GLA FUC 0.41573 0.648148
109 C4W NAG FUC BMA MAN MAN NAG NAG 0.415254 0.884615
110 NDG BMA MAN MAN NAG GAL NAG 0.412844 0.938776
111 FHY 0.412371 0.867925
112 NAG NGT NAG 0.410526 0.779661
113 6Y2 0.410526 0.71875
114 SN5 SN5 0.409639 0.823529
115 NDG BMA MAN MAN NAG MAN MAN 0.409091 0.958333
116 NAG NAG BMA MAN MAN NAG GAL NAG 0.409091 0.938776
117 C4W NAG FUC BMA MAN MAN NAG 0.408333 0.884615
118 C4W NAG FUC BMA MAN 0.407407 0.884615
119 MAG FUC G4S 0.40625 0.692308
120 MA8 0.404762 0.826923
121 SER A2G 0.402439 0.826923
122 XYS GAL FUC 0.402299 0.723404
123 NAG GAL GAL 0.402299 0.978261
124 NAG NAG BMA 0.402174 0.884615
125 NGA 0.4 0.869565
126 A2G 0.4 0.869565
127 NDG 0.4 0.869565
128 BGC GAL GLA NGA GAL 0.4 0.978261
129 NAG 0.4 0.869565
130 HSQ 0.4 0.869565
131 BM3 0.4 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL FUC A2G; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GLA FUC A2G 0.9651
2 A2G GAL FUC 0.9621
3 GL0 FUC A2G 0.9597
4 GAL FUC GLA 0.9379
5 GLA FUC GLA 0.9159
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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