Receptor
PDB id Resolution Class Description Source Keywords
3Q3A 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P DOMAIN FROM NORWALK VIRUS STRAIN VIET COMPLEX WITH HBGA TYPE H2 (TRIGLYCAN) 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:11;
A:12;
A:13;
A:14;
A:16;
A:22;
A:23;
A:26;
A:6;
A:8;
B:10;
B:15;
B:17;
B:18;
B:19;
B:20;
B:21;
B:24;
B:25;
B:7;
B:9;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FUL GAL NAG A:1;
Valid;
none;
submit data
529.492 n/a O=C(N...
IMD A:4;
A:854;
A:855;
B:3;
B:5;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RY8 1.4 Å NON-ENZYME: OTHER STRUCTURAL BASIS FOR NOROVIRUS INHIBITION AND FUCOSE MIMICRY CITRATE NORWALK VIRUS VIRAL PROTEIN
Ref.: STRUCTURAL BASIS FOR NOROVIRUS INHIBITION AND FUCOS BY CITRATE. J.VIROL. V. 86 284 2012
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
2 4Z4Z - FUC GLA GLA n/a n/a
3 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
4 3Q3A - FUL GAL NAG n/a n/a
5 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
6 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
7 4Z4Y - FUC GLA GLA n/a n/a
8 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
9 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
10 3PA2 - FUC GAL NAG FUC n/a n/a
11 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
12 3Q38 - FUC GAL GLA n/a n/a
13 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
14 3PA1 - FUC GAL A2G n/a n/a
15 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
16 3Q39 - FUC GAL n/a n/a
17 5HZA ic50 = 5.6 mM FUC BGC GAL n/a n/a
18 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
19 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
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: FUL GAL NAG; Similar ligands found: 176
No: Ligand ECFP6 Tc MDL keys Tc
1 FUL GAL NAG 1 1
2 DR2 1 1
3 FUC GAL NDG 1 1
4 NDG GAL FUC 1 1
5 FUC GAL NAG 1 1
6 NAG FUC 0.809524 0.956522
7 FUC GAL NAG A2G 0.805195 0.851852
8 GAL NDG FUC FUC 0.739726 0.978723
9 BCW 0.739726 0.978723
10 FUC GAL NAG FUC 0.739726 0.978723
11 GAL NAG FUC FUC 0.739726 0.978723
12 FUC NAG GAL FUC 0.739726 0.978723
13 FUC NDG GAL FUC 0.739726 0.978723
14 FUC GAL NDG FUC 0.739726 0.978723
15 BDZ 0.739726 0.978723
16 NAG GAL FUC 0.712329 1
17 DR3 0.712329 1
18 A2G GAL NAG FUC 0.703704 0.938776
19 FUC GAL GLC 0.695652 0.73913
20 FUC LAT 0.695652 0.73913
21 GLC GAL FUC 0.695652 0.73913
22 BGC GAL FUC 0.695652 0.73913
23 LAT FUC 0.695652 0.73913
24 GAL NDG 0.671642 0.978261
25 NLC 0.671642 0.978261
26 NDG GAL 0.671642 0.978261
27 FUC GAL MAG FUC 0.649351 0.958333
28 FUC GAL NAG GAL BGC 0.62069 1
29 FUC GAL NAG GAL FUC 0.619048 0.978723
30 GAL NDG FUC 0.597403 1
31 FUC NDG GAL 0.597403 1
32 GAL NAG FUC 0.597403 1
33 FUC NAG GAL 0.597403 1
34 CBS 0.597222 0.958333
35 NAG NDG 0.597222 0.958333
36 NAG GDL 0.597222 0.958333
37 CBS CBS 0.597222 0.958333
38 BGC GAL NAG GAL FUC FUC 0.593407 0.978723
39 GLC GAL NAG GAL FUC FUC 0.593407 0.978723
40 MAN BMA NAG 0.592105 0.978261
41 NAG GAL GAL 0.592105 0.978261
42 GLA GAL NAG 0.592105 0.978261
43 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.576087 0.978261
44 A2G GAL BGC FUC 0.568182 1
45 NAG NAG NDG 0.565789 0.938776
46 NDG NAG NAG 0.565789 0.938776
47 NDG NAG NAG NAG 0.565789 0.938776
48 NAG NAG NAG 0.565789 0.938776
49 NAG NAG NAG NAG NAG 0.565789 0.938776
50 NDG NAG NAG NDG 0.565789 0.938776
51 CTO 0.565789 0.938776
52 NDG NAG NAG NDG NAG 0.565789 0.938776
53 NAG NAG NAG NDG 0.565789 0.938776
54 NAG NAG NAG NAG 0.565789 0.938776
55 NAG NAG NAG NAG NAG NAG NAG NAG 0.565789 0.938776
56 NAG NAG NAG NAG NDG NAG 0.565789 0.938776
57 NAG NAG NAG NAG NDG 0.565789 0.938776
58 NAG NAG NAG NAG NAG NAG 0.565789 0.938776
59 FUC NAG 0.561644 0.978261
60 XYS GAL FUC 0.551282 0.723404
61 G6S NAG 0.55 0.75
62 MAN BMA NAG NAG MAN NAG GAL GAL 0.541667 0.938776
63 NAG MAN GAL BMA NDG MAN NAG GAL 0.541667 0.938776
64 NAG MAN MAN MAN NAG GAL NAG GAL 0.541667 0.938776
65 NAG MAN GAL BMA NAG MAN NAG GAL 0.541667 0.938776
66 NAG GAL NAG 0.536585 0.958333
67 NAG GAL GAL NAG 0.535714 0.958333
68 GAL NAG GAL NAG GAL NAG 0.535714 0.938776
69 FUC GAL NAG NON FUC 0.531915 0.836364
70 GAL BGC NAG GAL 0.53012 0.978261
71 A2G GAL FUC 0.52439 1
72 NGA GAL FUC 0.52439 1
73 A2G GLA FUC 0.52439 1
74 BGC GLA GAL FUC 0.52439 0.73913
75 FUC GAL A2G 0.52439 1
76 FUC GL0 A2G 0.52439 1
77 FUC GLA A2G 0.52439 1
78 FUC GAL NAG A2G FUC 0.521739 0.938776
79 NAG GAL FUC FUC A2G 0.521739 0.938776
80 NAG BMA NAG MAN MAN NAG NAG 0.520408 0.938776
81 MAG FUC GAL 0.518519 0.958333
82 NAG MAN BMA NDG MAN NAG GAL 0.514852 0.938776
83 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.514563 0.958333
84 FUC GAL 0.514286 0.717391
85 CTO TMX 0.511905 0.793103
86 TCG 0.511905 0.793103
87 M5G 0.509804 0.958333
88 BGC FUC GAL FUC A2G 0.505495 0.978723
89 GLC FUC GAL FUC A2G 0.505495 0.978723
90 GLA GAL NAG FUC GAL GLC 0.505155 1
91 GLA NAG GAL FUC 0.5 1
92 HS2 0.5 0.86
93 GAL NAG GAL FUC 0.5 1
94 FUC BGC GAL NAG GAL 0.494737 1
95 NAG BMA MAN MAN MAN MAN 0.494505 0.978261
96 BHE 0.493827 0.648148
97 FUC BGC GAL 0.493506 0.73913
98 UNU GAL NAG 0.488636 0.9
99 4YA 0.4875 0.648148
100 FUC BHG 0.4875 0.648148
101 BHG FUC 0.4875 0.648148
102 GAL NAG MAN 0.481928 0.978261
103 MAN NAG GAL 0.481928 0.978261
104 A2G GAL NAG FUC GAL GLC 0.480392 0.938776
105 GLC GAL NAG GAL FUC A2G 0.480392 0.938776
106 FUC BGC GAL NAG 0.478261 1
107 GCS GCS NAG 0.477273 0.918367
108 8VZ 0.473684 0.938776
109 NAG NAG NAG NAG NAG NAG NAG 0.472527 0.851852
110 FUC NAG TA5 0.47191 0.681818
111 SN5 SN5 0.468354 0.823529
112 ASG 0.465753 0.650794
113 NAG NAG BMA MAN MAN 0.463918 0.958333
114 MAN MAN NAG MAN NAG 0.463918 0.958333
115 NAG MAN GAL MAN MAN NAG GAL 0.463918 0.958333
116 FUC NAG GLA GAL 0.462366 0.978723
117 GAL GAL FUC 0.461538 0.73913
118 FUC GAL GLA 0.461538 0.73913
119 FUC GLA GLA 0.461538 0.73913
120 GLA GLA FUC 0.461538 0.73913
121 GLA GAL FUC 0.461538 0.73913
122 MAN MAN BMA 0.459459 0.717391
123 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.459184 0.92
124 GAL A2G 0.454545 0.978261
125 GAL NGA 0.454545 0.978261
126 A2G GAL 0.454545 0.978261
127 NGA GAL BGC 0.452381 0.978261
128 GAL NGA A2G 0.451219 0.938776
129 MAN MAN NAG 0.448276 0.9375
130 G4S MAG FUC 0.445652 0.725806
131 GLC GAL NAG GAL 0.444444 0.978261
132 BEK GAL NAG 0.443299 0.807018
133 NAG MAN MMA 0.44186 0.978723
134 BMA MAN MAN 0.441558 0.717391
135 NAG MAN MAN MAN NAG 0.44086 0.958333
136 LAT NAG GAL 0.438202 0.978261
137 GAL NAG GAL BGC 0.438202 0.978261
138 BGC GAL NAG GAL 0.438202 0.978261
139 FUC NAG T45 0.4375 0.671642
140 BGA 0.43299 0.836364
141 MAN NAG 0.43038 0.978261
142 NAG MAN BMA 0.426966 0.978261
143 NAG MAN MAN 0.426966 0.978261
144 NDG NAG 0.426829 0.938776
145 NAG 0.426471 0.869565
146 HSQ 0.426471 0.869565
147 NDG 0.426471 0.869565
148 NGA 0.426471 0.869565
149 A2G 0.426471 0.869565
150 BM3 0.426471 0.869565
151 SGA MAG FUC 0.425532 0.725806
152 NAG GAL SIA 0.424528 0.867925
153 4U1 0.424528 0.884615
154 M6P MAN MAN 0.423529 0.6
155 GAL NGA GLA BGC GAL 0.419355 0.978261
156 GAL MGC 0.417722 0.978723
157 NAG GAL GAL NAG GAL 0.417582 0.958333
158 NAG GAL BGC 0.41573 0.978261
159 MAN MAN MAN GLC 0.414634 0.717391
160 MBG A2G 0.414634 0.978723
161 A2G MBG 0.414634 0.978723
162 NAG GCU NAG GCD 0.411215 0.851852
163 FUC GAL NGA 0.411111 0.93617
164 GAL NAG GAL 0.411111 0.9375
165 NGA GLA GAL BGC 0.408602 0.978261
166 NAG MUB 0.406593 0.92
167 NAG NAG BMA 0.406593 0.884615
168 NAG AMU 0.406593 0.92
169 NAG NDG BMA 0.406593 0.884615
170 GLA MBG 0.402778 0.723404
171 NAG A2G 0.402439 0.958333
172 NAG BMA 0.402439 0.88
173 NAG NGA 0.402439 0.958333
174 MMA MAN NAG MAN NAG NAG 0.402062 0.92
175 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.401869 0.9
176 4U2 0.4 0.901961
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RY8; Ligand: FLC; Similar sites found: 5
This union binding pocket(no: 1) in the query (biounit: 3ry8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BVE PH5 0.01322 0.40605 5.88235
2 1MJT ITU 0.01591 0.41571 5.95611
3 1OFL NGK GCD 0.0131 0.40933 10.0313
4 4DSU BZI 0.009651 0.41671 11.6402
5 3IWD M2T 0.01342 0.40262 27.4194
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