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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
FUC GAL NDG FUC A:1;
B: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 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: FUC GAL NDG FUC; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG FUC FUC 1 1
2 GAL NDG FUC FUC 1 1
3 FUC NDG GAL FUC 1 1
4 FUC GAL NDG FUC 1 1
5 BDZ 1 1
6 FUC GAL NAG FUC 1 1
7 FUC NAG GAL FUC 0.940298 1
8 BCW 0.940298 1
9 FUC NDG GAL 0.8 0.978723
10 GAL NDG FUC 0.8 0.978723
11 DR3 0.753425 0.978723
12 FUC GAL NDG 0.739726 0.978723
13 FUL GAL NAG 0.739726 0.978723
14 GAL NAG FUC 0.739726 0.978723
15 DR2 0.739726 0.978723
16 NDG GAL FUC 0.739726 0.978723
17 NAG GAL FUC 0.739726 0.978723
18 FUC GAL NAG 0.739726 0.978723
19 FUC GAL NAG A2G FUC 0.702381 0.959184
20 NAG GAL FUC FUC A2G 0.662791 0.959184
21 FUC GAL NAG GAL FUC 0.654762 1
22 NAG FUC 0.60274 0.93617
23 GLC GAL FUC 0.6 0.723404
24 8B7 0.6 0.723404
25 LAT FUC 0.6 0.723404
26 FUC GAL GLC 0.6 0.723404
27 BGC GAL FUC 0.6 0.723404
28 FUC GAL NAG NON FUC 0.597826 0.854545
29 MAG FUC GAL 0.594937 0.979167
30 BGC GAL NAG GAL FUC FUC 0.591398 1
31 GLC GAL NAG GAL FUC FUC 0.591398 1
32 GAL GLC NAG GAL FUC 0.565217 0.978723
33 FUC GAL NAG GAL BGC 0.565217 0.978723
34 GLC NAG GAL GAL FUC 0.565217 0.978723
35 GAL NAG GAL FUC 0.551724 0.978723
36 GLA NAG GAL FUC 0.551724 0.978723
37 XYS GAL FUC 0.55 0.708333
38 GLC FUC GAL FUC A2G 0.538462 1
39 BGC FUC GAL FUC A2G 0.538462 1
40 A2G GAL NAG FUC 0.532609 0.959184
41 FUC GAL NAG A2G 0.532609 0.959184
42 FUC BGC GAL 0.512821 0.723404
43 FUC NAG GLA GAL 0.51087 0.958333
44 FUC GAL A2G 0.505882 0.978723
45 FUC GLA A2G 0.505882 0.978723
46 A2G GLA FUC 0.505882 0.978723
47 A2G GAL FUC 0.505882 0.978723
48 NGA GAL FUC 0.505882 0.978723
49 G4S MAG FUC 0.505495 0.707692
50 A2G GAL BGC FUC 0.5 0.978723
51 FUC BGC GAL NAG 0.494624 0.978723
52 FUC NAG 0.493827 0.882353
53 NLC 0.493506 0.957447
54 GAL NDG 0.493506 0.957447
55 GAL NGA 0.493506 0.957447
56 A2G GAL 0.493506 0.957447
57 NDG GAL 0.493506 0.957447
58 GAL A2G 0.493506 0.957447
59 FUC GAL 0.493151 0.702128
60 FUC NDG GAL SIA 0.490909 0.903846
61 NAG FUC SIA GAL 0.490909 0.903846
62 NDG FUC SIA GAL 0.490909 0.903846
63 SIA GAL NAG FUC 0.490909 0.903846
64 SIA GAL NDG FUC 0.490909 0.903846
65 SIA GLA NAG FUC 0.490909 0.903846
66 FUC NAG GAL 0.488372 0.901961
67 SGA MAG FUC 0.483871 0.707692
68 FUC BGC GAL NAG GAL 0.479592 0.978723
69 BHE 0.47619 0.636364
70 NAG AMU 0.47191 0.94
71 NAG MUB 0.47191 0.94
72 4YA 0.46988 0.636364
73 FUC BHG 0.46988 0.636364
74 BHG FUC 0.46988 0.636364
75 NAG MAN BMA 0.465116 0.957447
76 GLA GAL NAG FUC GAL GLC 0.460784 0.978723
77 NAG A2G 0.45679 0.938776
78 NAG NGA 0.45679 0.938776
79 BGC GLA GAL FUC 0.454545 0.723404
80 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.45098 0.957447
81 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.445545 0.94
82 GAL GAL FUC 0.444444 0.723404
83 FUC GLA GLA 0.444444 0.723404
84 FUC GAL GLA 0.444444 0.723404
85 GLA GAL FUC 0.444444 0.723404
86 GLA GLA FUC 0.444444 0.723404
87 GLA GAL NAG 0.44186 0.957447
88 MAN BMA NAG 0.44186 0.957447
89 BMA BMA MAN 0.441558 0.702128
90 MAN MAN BMA 0.441558 0.702128
91 A2G GAL NAG FUC GAL GLC 0.439252 0.959184
92 GLC GAL NAG GAL FUC A2G 0.439252 0.959184
93 CBS CBS 0.439024 0.938776
94 NAG GDL 0.439024 0.938776
95 CBS 0.439024 0.938776
96 NDG NAG 0.439024 0.938776
97 MAN MAN NAG 0.433333 0.918367
98 GAL NAG MAN 0.431818 0.957447
99 GAL BGC NAG GAL 0.428571 0.957447
100 NAG MAN MMA 0.426966 0.958333
101 G6S NAG 0.426966 0.703125
102 NAG MAN MAN MAN NAG GAL NAG GAL 0.424528 0.959184
103 MAN BMA NAG NAG MAN NAG GAL GAL 0.424528 0.959184
104 FUC NAG TA5 0.42268 0.686567
105 BGA 0.42 0.854545
106 8VZ 0.419753 0.92
107 BMA MAN MAN MAN 0.419753 0.702128
108 NAG NAG NDG NAG 0.418605 0.959184
109 NDG NAG NAG 0.418605 0.959184
110 NAG NAG NAG NAG NAG NAG 0.418605 0.959184
111 NAG NAG NAG NAG NDG 0.418605 0.959184
112 NAG NAG NAG NDG 0.418605 0.959184
113 CTO 0.418605 0.959184
114 NAG NAG NDG 0.418605 0.959184
115 NAG NAG NAG NAG NAG NAG NAG NAG 0.418605 0.959184
116 NDG NAG NAG NAG 0.418605 0.959184
117 NDG NAG NAG NDG 0.418605 0.959184
118 NAG NAG NAG NAG NAG 0.418605 0.959184
119 L42 0.414894 0.651515
120 ASG GCD 0.414894 0.676923
121 NAG MAN MAN 0.413043 0.957447
122 NAG MAN MAN MAN NAG 0.412371 0.938776
123 NAG A2G GAL 0.408602 0.938776
124 ASG IDR IDR ASG 0.407767 0.707692
125 NAG BMA NAG MAN MAN NAG NAG 0.407407 0.959184
126 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40708 0.938776
127 NAG BDP 0.406977 0.918367
128 NAG MAN BMA NDG MAN NAG GAL 0.405405 0.959184
129 NGA GAL BGC 0.404494 0.957447
130 GAL NAG GAL NAG GAL NAG 0.404255 0.959184
131 NAG GAL GAL NAG 0.404255 0.938776
132 SIA GLA NGS FUC 0.403226 0.712121
133 GAL MGC 0.402439 0.958333
134 NAG GAL NAG 0.402174 0.938776
135 NAG MAN BMA MAN NAG GAL 0.401869 0.938776
136 M5G 0.401786 0.938776
137 NAG NAG BMA MAN MAN NAG GAL NAG 0.401786 0.959184
138 MAN MAN MAN GLC 0.4 0.702128
139 NAG BDP NAG BDP NAG BDP NAG 0.4 0.94
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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