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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(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 1443 families.
1 3PUN - FUC GAL NDG FUC n/a n/a
2 3PVD - SIA GAL NDG FUC n/a n/a
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 6GW0 Kd = 0.00000145 M TUD C26 H45 N O6 S C[C@H](CCC....
15 6GVZ Kd = 0.4 uM CHO C26 H43 N O5 C[C@H](CCC....
16 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
17 6GW1 Kd = 0.00000145 M CHO C26 H43 N O5 C[C@H](CCC....
18 4Z4Z - FUC GLA GLA n/a n/a
19 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
20 3Q3A - FUL GAL NAG n/a n/a
21 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
22 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
23 4Z4Y - FUC GLA GLA n/a n/a
24 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
25 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
26 3PA2 - FUC GAL NAG FUC n/a n/a
27 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
28 3Q38 - FUC GAL GLA n/a n/a
29 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
30 3PA1 - FUC GAL A2G n/a n/a
31 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
32 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
33 3Q39 - FUC GAL n/a n/a
34 5HZA ic50 = 5.6 mM FUC BGC GAL n/a n/a
35 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
36 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
37 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
38 4RM0 - FUC NAG GAL n/a n/a
39 3PUN - FUC GAL NDG FUC n/a n/a
40 3PVD - SIA GAL NDG FUC n/a n/a
41 3R6K - FUC GAL GLA n/a n/a
42 6GW4 Kd = 0.00000145 M CHO C26 H43 N O5 C[C@H](CCC....
43 2OBS - FUC GL0 A2G n/a n/a
44 2OBT - FUC GAL GLA n/a n/a
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 6GW0 Kd = 0.00000145 M TUD C26 H45 N O6 S C[C@H](CCC....
15 6GVZ Kd = 0.4 uM CHO C26 H43 N O5 C[C@H](CCC....
16 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
17 6GW1 Kd = 0.00000145 M CHO C26 H43 N O5 C[C@H](CCC....
18 4Z4Z - FUC GLA GLA n/a n/a
19 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
20 3Q3A - FUL GAL NAG n/a n/a
21 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
22 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
23 4Z4Y - FUC GLA GLA n/a n/a
24 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
25 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
26 3PA2 - FUC GAL NAG FUC n/a n/a
27 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
28 3Q38 - FUC GAL GLA n/a n/a
29 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
30 3PA1 - FUC GAL A2G n/a n/a
31 6GW2 Kd = 0.0000123 M TUD C26 H45 N O6 S C[C@H](CCC....
32 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
33 3Q39 - FUC GAL n/a n/a
34 5HZA ic50 = 5.6 mM FUC BGC GAL n/a n/a
35 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
36 6GY9 - KBA C10 H17 N3 O5 C[C@H]1[C@....
37 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
38 4RM0 - FUC NAG GAL n/a n/a
39 3PUN - FUC GAL NDG FUC n/a n/a
40 3PVD - SIA GAL NDG FUC n/a n/a
41 4RDL - FUC GAL NDG FUC n/a n/a
42 4RDK - FUC NDG GAL FUC n/a n/a
43 3R6K - FUC GAL GLA n/a n/a
44 5N7M - GLC GAL FUC n/a n/a
45 2ZL6 - FUC GAL NAG GAL BGC n/a n/a
46 2ZL7 - FUC GAL NGA n/a n/a
47 3D26 - NGA GAL FUC n/a n/a
48 4P25 - FUC GAL NAG FUC n/a n/a
49 4P3I - GAL NAG FUC n/a n/a
50 4P2N - GAL NAG FUC n/a n/a
51 4P26 - A2G GAL NAG FUC n/a n/a
52 4P1V - FUC GAL NAG n/a n/a
53 6GW4 Kd = 0.00000145 M CHO C26 H43 N O5 C[C@H](CCC....
54 2OBS - FUC GL0 A2G n/a n/a
55 2OBT - FUC GAL GLA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL NDG FUC; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GLA NAG FUC 1 1
2 NDG FUC SIA GAL 1 1
3 FUC NDG GAL SIA 1 1
4 SIA GAL NAG FUC 1 1
5 NAG FUC SIA GAL 1 1
6 SIA GAL NDG FUC 1 1
7 SIA GLA NGS FUC 0.840708 0.787879
8 SIA GAL MAG FUC 0.833333 0.962264
9 SIA GAL A2G 0.745283 1
10 NGA GAL SIA 0.745283 1
11 NAG SIA GAL 0.722222 1
12 SIA GAL NAG SIA 0.695652 0.981132
13 GLA GLC SIA 0.690909 0.961538
14 SIA GAL GLC 0.690909 0.961538
15 GAL BGC SIA 0.690909 0.961538
16 SIA GAL BGC 0.690909 0.961538
17 BGC SIA GAL 0.690909 0.961538
18 BGC GAL SIA 0.690909 0.961538
19 GAL SIA NGA GAL SIA 0.686957 1
20 NAG GAL NGC 0.663793 0.962264
21 SIA GAL NAG 0.643478 0.945455
22 SIA SIA GAL NGA GAL SIA 0.642857 0.981132
23 SIA GAL NAG GAL 0.641026 0.981132
24 BGC SIA SIA GAL 0.639344 0.981132
25 SIA SIA GLA BGC 0.639344 0.981132
26 SIA GAL NGS 0.633333 0.787879
27 SIA GAL NDG SIA 0.625 0.945455
28 BGC GAL SIA NGA GAL SIA 0.624 1
29 BGC GAL SIA SIA GAL NGA 0.624 1
30 GAL SIA 0.619048 0.961538
31 SIA GAL NGA GAL 0.616667 1
32 GAL SIA NGA GAL 0.616667 1
33 SIA 2FG NAG 0.615385 0.928571
34 SIA SIA GAL NGA GAL 0.612403 0.981132
35 4U2 0.6 0.980769
36 MN0 GAL GLC 0.59322 0.924528
37 SIA 2FG 0.587156 0.892857
38 GAL NGA GAL BGC SIA 0.581395 1
39 GAL NGA SIA GAL BGC 0.581395 1
40 BGC GAL SIA NGA GAL 0.581395 1
41 SIA GAL BGC NGA GAL 0.581395 1
42 GAL NGA GAL SIA 0.577236 0.981132
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 SIA GAL 0.54955 0.924528
48 NGC MBG 0.548673 0.907407
49 GAL BGC SIA NGA 0.542636 1
50 BGC GAL SIA NGA 0.542636 1
51 SIA GAL BGC NGA 0.542636 1
52 NAG GAL SIA 0.540984 0.981132
53 GAL NDG FUC 0.538462 0.884615
54 FUC NDG GAL 0.538462 0.884615
55 BGC GAL CEQ SLB NGA GAL SIA SIA 0.533784 0.83871
56 SIA GAL BGC 16C 0.527397 0.83871
57 BGC 18C GAL SIA 0.52027 0.83871
58 SIA NAG GAL 0.512 0.945455
59 SIA GAL SIA BGC NGA 0.510638 0.981132
60 SIA GAL SIA GLC NGA 0.510638 0.981132
61 BGC GAL NAG SIA GAL 0.50365 0.981132
62 SIA GAL NAG GAL BGC 0.50365 0.981132
63 SIA GAL NAG GAL GLC 0.50365 0.981132
64 SIA NAG GAL GAL 0.492308 0.981132
65 4U1 0.492063 0.962264
66 FUC GAL NAG FUC 0.490909 0.903846
67 BCW 0.490909 0.903846
68 FUC NAG GAL FUC 0.490909 0.903846
69 FUC GAL NDG FUC 0.490909 0.903846
70 BDZ 0.490909 0.903846
71 GAL NDG FUC FUC 0.490909 0.903846
72 GAL NAG FUC FUC 0.490909 0.903846
73 FUC NDG GAL FUC 0.490909 0.903846
74 GAL NAG SIA GAL 0.488722 0.981132
75 GAL TNR SIA 0.477273 0.945455
76 4U0 0.472441 0.924528
77 FUC GAL NAG A2G FUC 0.46281 0.942308
78 NAG GAL FUC FUC A2G 0.46281 0.942308
79 SIA GAL SIA BGC NGA CEQ 0.458065 0.8
80 BGC 18C GAL NGA SIA GAL 0.449102 0.83871
81 SGA MAG FUC 0.445378 0.731343
82 GAL NAG GAL FUC 0.432203 0.884615
83 GLA NAG GAL FUC 0.432203 0.884615
84 FUC NAG GLA GAL 0.429752 0.903846
85 SIA SIA 0.420168 0.962264
86 SLB SIA 0.420168 0.962264
87 FUC BGC GAL NAG 0.418033 0.884615
88 SIA SIA SIA SIA SIA SIA SIA 0.416667 0.962264
89 SLB SIA SIA 0.416667 0.962264
90 MAG FUC GAL 0.415929 0.886792
91 SIA SIA SIA 0.41129 0.962264
92 FUC BGC GAL NAG GAL 0.409449 0.884615
93 SIA NAG 0.406504 0.910714
94 BGC GAL NAG GAL FUC FUC 0.4 0.903846
95 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 with APoc: 71
This union binding pocket(no: 1) in the query (biounit: 3pun.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z21 NAI 1.26582
2 1NME 159 2.17391
3 1ONI BEZ 2.17391
4 3DLA NXX 2.21519
5 2Y5D NAP 2.21519
6 3ETG NDP 2.21519
7 3ETG GLU 2.21519
8 4HWT 1B2 2.21519
9 3JZ4 NAP 2.21519
10 1QFY NAP 2.27273
11 1QFY FAD 2.27273
12 2BSA NAP 2.31023
13 2BSA FAD 2.31023
14 2BNE U5P 2.48963
15 3GDH SAH 2.48963
16 3AKI AH8 2.53165
17 5Z20 NAI 2.53165
18 6ECT SAM 2.53165
19 3HBN UDP 2.83688
20 4EIL NDP 2.8481
21 1LSH PLD 2.8481
22 3KJS NAP 2.8481
23 2JJK R15 2.8481
24 3KJS DQ1 2.8481
25 6FA4 D1W 2.89017
26 5XWV 8H6 3.16456
27 3KB6 NAD 3.16456
28 5H4S RAM 3.16901
29 4GAH 0ET 3.34928
30 5HM3 649 3.48101
31 1OFL NGK GCD 3.48101
32 4CNG SAH 3.52941
33 1T36 ADP 3.79747
34 5BO9 CSF 3.79747
35 4PLT OXM 3.79747
36 4PLT NAI 3.79747
37 1WVG APR 3.79747
38 5HP8 PYR 4.03226
39 2QV6 GTP 4.10448
40 3HCH RSM 4.10959
41 1BXG NAD 4.11392
42 1C1X NAD 4.11392
43 1BW9 NAD 4.11392
44 1Z2I NAD 4.11392
45 2VBU CDP 4.41176
46 4I8P NAD 4.43038
47 4KM2 ATR 4.46927
48 4KM2 TOP 4.46927
49 5U61 7WG 4.49827
50 6FX2 FUC C4W NAG BMA MAN NAG GAL 4.65116
51 5OCG 9R5 4.7619
52 1TLL FMN 5.06329
53 3Q9T FAY 5.06329
54 5JFL NAD 5.06329
55 6D5V GNP 5.06329
56 5WS9 AMP 5.37975
57 2AMT 1AA 5.66038
58 4A0M NAD 5.6962
59 4I9B NAD 6.01266
60 5XDT MB3 6.16883
61 5JBE GLC GLC GLC GLC GLC 6.32911
62 4XYB NDP 6.64557
63 2VL1 GLY GLY 8.22785
64 2AG4 OLA 9.7561
65 1NFS DED 9.83607
66 2ICK DMA 10.7296
67 2V2V V12 11.0701
68 4F8L AES 12.9747
69 6EHH 2GE 18.1818
70 3H0L ADP 22.3404
71 3DDC GNP 22.6994
Pocket No.: 2; Query (leader) PDB : 3PUN; Ligand: FUC GAL NDG FUC; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 3pun.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1FIW PBZ 2.41379
2 1XNG ATP 2.61194
3 5C5H 4YB 2.8481
4 6CI9 NAP 3.0888
5 2HVW DDN 3.26087
6 6ECU SAH 3.48101
7 1MUU SUC 3.48101
8 2EIX FAD 4.11523
9 5ANU 58T 4.43038
10 6D5M GNP 5.06329
11 4A0S NAP 5.06329
12 6D5J GNP 5.06329
13 6D5L GNP 5.06329
14 6D56 GNP 5.06329
15 6D5H GNP 5.06329
16 6BVM GNP 5.06329
17 6BVI GNP 5.06329
18 6D59 GNP 5.06329
19 6D5G GNP 5.06329
20 6BVK GNP 5.06329
21 6D5E GNP 5.06329
22 6D55 GNP 5.06329
23 6BVL GNP 5.06329
24 6BVJ GNP 5.06329
25 1D1T NAD 5.6962
26 5F1V 3VN 5.72391
27 5WB6 9ZM 6.14754
28 3N39 FMN 6.53595
29 6APL C5P 8.5443
30 5MQ5 ASP 10.443
31 2HF9 GSP 11.5044
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