Receptor
PDB id Resolution Class Description Source Keywords
2WT2 2.5 Å NON-ENZYME: BINDING GALECTIN DOMAIN OF PORCINE ADENOVIRUS TYPE 4 NADC-1 ISOLATE COMPLEXED WITH TRI(N-ACETYL-LACTOSAMINE) PORCINE ADENOVIRUS 4 VIRAL PROTEIN
Ref.: CRYSTALLOGRAPHIC STRUCTURE OF PORCINE ADENOVIRUS TY FIBER HEAD AND GALECTIN DOMAINS. J. VIROL. V. 84 10558 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 A:1686;
A:1687;
A:1688;
B:1686;
B:1687;
B:1688;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
NAG GAL NAG GAL NAG GAL D:1;
C:1;
 Valid;
Valid;
 none;
none;
 Kd = 20 uM
1114.02 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WT2 2.5 Å NON-ENZYME: BINDING GALECTIN DOMAIN OF PORCINE ADENOVIRUS TYPE 4 NADC-1 ISOLATE COMPLEXED WITH TRI(N-ACETYL-LACTOSAMINE) PORCINE ADENOVIRUS 4 VIRAL PROTEIN
Ref.: CRYSTALLOGRAPHIC STRUCTURE OF PORCINE ADENOVIRUS TY FIBER HEAD AND GALECTIN DOMAINS. J. VIROL. V. 84 10558 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2WT0 Kd ~ 10 mM NAG GAL n/a n/a
2 2WSV Kd ~ 100 mM GLC GAL n/a n/a
3 2WT2 Kd = 20 uM NAG GAL NAG GAL NAG GAL n/a n/a
4 2WT1 Kd = 200 uM BGC GAL NAG GAL n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 2WT0 Kd ~ 10 mM NAG GAL n/a n/a
2 2WSV Kd ~ 100 mM GLC GAL n/a n/a
3 2WT2 Kd = 20 uM NAG GAL NAG GAL NAG GAL n/a n/a
4 2WT1 Kd = 200 uM BGC GAL NAG GAL n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2WT0 Kd ~ 10 mM NAG GAL n/a n/a
2 2WSV Kd ~ 100 mM GLC GAL n/a n/a
3 2WT2 Kd = 20 uM NAG GAL NAG GAL NAG GAL n/a n/a
4 2WT1 Kd = 200 uM BGC GAL NAG GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG GAL NAG GAL NAG GAL; Similar ligands found: 144
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL NAG GAL 1 0.979592
2 NAG GAL NAG GAL NAG GAL 1 1
3 NAG GAL GAL 0.852941 0.918367
4 NAG GAL NAG 0.819444 0.979592
5 GAL NAG GAL NAG GAL 0.810811 0.979592
6 NAG NAG MAN MAN MAN 0.771084 0.979592
7 NAG NAG BMA MAN NAG 0.756098 1
8 NAG GAL 0.746269 0.918367
9 GAL NAG GAL 0.743243 0.918367
10 NAG BMA MAN MAN NAG GAL NAG GAL 0.719101 1
11 NAG NAG NAG NAG NAG NAG 0.69863 1
12 NAG NAG NAG NAG NAG 0.69863 1
13 NDG NAG NAG NAG NAG 0.69863 1
14 NAG NAG NAG NAG NAG NAG NAG NAG 0.69863 1
15 NAG NAG BMA MAN 0.690476 0.90566
16 BGC FUC GAL NAG GAL 0.689655 0.938776
17 MAN NAG GAL 0.684211 0.918367
18 NDG BMA MAN MAN NAG GAL NAG 0.680851 1
19 NAG NAG BMA MAN MAN NAG GAL NAG 0.673684 1
20 BGC GAL NAG NAG GAL GAL 0.670455 0.979592
21 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.659794 0.979592
22 BGC GAL GLA NGA 0.658537 0.918367
23 BGC GAL NAG 0.658228 0.918367
24 NAG NAG NAG TMX 0.65 0.844828
25 GDL NAG 0.643836 0.979592
26 BGC GAL NAG GAL 0.641975 0.918367
27 NAG BMA MAN MAN MAN MAN 0.636364 0.918367
28 BGC GAL GLA NGA GAL 0.630952 0.918367
29 NDG BMA MAN MAN NAG MAN MAN 0.606061 0.979592
30 NAG NAG BMA 0.60241 0.90566
31 NAG GAL NAG GAL SIA 0.601852 0.924528
32 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.595745 0.918367
33 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.589474 0.918367
34 NAG GAL FUC GLA 0.586207 0.938776
35 C4W NAG FUC BMA MAN 0.575758 0.942308
36 NAG G6S 0.573171 0.707692
37 NAG GAL BGC GAL 0.571429 0.918367
38 BGC GAL GLA 0.546667 0.673469
39 BGC GAL NGA GAL 0.541176 0.918367
40 TVD GAL 0.539474 0.96
41 BGC BGC BGC BGC BGC BGC BGC BGC 0.538462 0.673469
42 BGC GAL NAG GAL FUC 0.536842 0.938776
43 NAG GAL FUC A2G 0.535714 0.938776
44 BMA MAN MAN NAG GAL NAG 0.535354 0.979592
45 NAG NAG BMA BMA 0.533333 0.907407
46 BGC FUC GAL NAG 0.532609 0.938776
47 BGC GAL NAG GAL FUC FUC 0.530612 0.959184
48 BGC GAL NGA 0.53012 0.918367
49 BMA MAN NAG 0.529412 0.918367
50 GLC GAL NAG GAL FUC GLA 0.525253 0.938776
51 NAG NAG BMA MAN MAN MAN MAN 0.523364 0.90566
52 A2G GAL 0.519481 0.918367
53 MBG NAG 0.518987 0.92
54 GLC GAL NAG GAL FUC A2G 0.514563 1
55 BGC GAL NAG GAL SIA 0.513043 0.924528
56 C4W NAG FUC BMA 0.5 0.942308
57 NAG GCU NAG GCD 0.5 0.907407
58 NAG NAG FUL BMA MAN MAN NAG GAL 0.495575 0.924528
59 NAG GAL UNU 0.494505 0.96
60 SN5 SN5 0.493827 0.811321
61 BGC BGC BGC BGC BGC BGC 0.493333 0.673469
62 BGC BGC BGC BGC BGC 0.493333 0.673469
63 BGC BGC BGC BGC BGC BGC BGC 0.493333 0.673469
64 BGC BGC BGC 0.493333 0.673469
65 GLC BGC BGC BGC 0.493333 0.673469
66 GAL NAG FUC GAL 0.48913 0.938776
67 NAG NAG NAG NAG NAG NAG NAG 0.488636 0.924528
68 NAG NAG NAG 0.488636 0.924528
69 NAG NAG NAG NAG 0.488636 0.924528
70 NAG NAG 0.488095 0.96
71 1GN ACY GAL 1GN BGC ACY GAL BGC 0.484536 0.979592
72 GAL NGA A2G 0.482353 0.979592
73 MGC GAL 0.481013 0.92
74 NAG FUC GAL 0.471264 0.938776
75 NDG NAG 0.46988 1
76 NAG GAL SIA 0.466667 0.942308
77 C4W NAG FUC BMA MAN MAN NAG 0.466102 0.942308
78 MMA MAN NAG 0.465909 0.92
79 NAG NAG BMA MAN MAN NAG NAG 0.463636 0.924528
80 A2G NAG 0.463415 0.979592
81 NAG BMA 0.463415 0.830189
82 NAG GCS GCS 0.462366 0.884615
83 A2G GAL NAG 0.461538 0.979592
84 MBG A2G 0.457831 0.92
85 MAN MAN MAN GLC 0.457831 0.673469
86 MAN NAG 0.45679 0.918367
87 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.454545 0.844828
88 MBG GAL 0.453333 0.68
89 NAG NOJ NAG NAG 0.451613 0.875
90 NAG NOJ NAG 0.451613 0.857143
91 Z4S NAG NAG 0.451613 0.924528
92 NAG GAL NGC 0.45045 0.90566
93 BGC GAL FUC A2G 0.444444 0.938776
94 GLC GLC GLC GLC BGC GLC GLC 0.441558 0.673469
95 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.441558 0.673469
96 MAN BMA BMA BMA BMA BMA BMA 0.441558 0.673469
97 KPM 0.438776 0.923077
98 NAG NGT NAG 0.4375 0.830508
99 NAG GAL BEK 0.435644 0.859649
100 Z3Q NGA 0.430108 0.8
101 NAG GAL 5N6 0.429825 0.907407
102 NAG GAL PKM 0.428571 0.924528
103 A2G SER GAL 0.428571 0.886792
104 GAL FUC A2G 0.428571 0.938776
105 GLA NAG GAL FUC 0.427083 0.938776
106 G2F SHG BGC BGC 0.426829 0.622642
107 GAL GLA 0.426667 0.673469
108 C4W NAG FUC BMA MAN NAG GAL 0.426087 0.844828
109 C4W NAG FUC BMA MAN MAN NAG NAG 0.425 0.942308
110 GAL NAG GAL FUC FUC 0.424242 0.959184
111 AMV NAG AMU NAG 0.424242 0.960784
112 NAG GAL FUC FUC A2G 0.421569 1
113 NAG FUC GAL FUC A2G 0.421569 1
114 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.420168 0.907407
115 NAG ASN NAG BMA MAN MAN NAG NAG 0.420168 0.890909
116 A2G MBN GAL 0.419355 0.92
117 GAL NGA 0.418605 0.862745
118 ASG 0.417722 0.646154
119 8VW 0.415842 0.924528
120 BGC BGC BGC BGC 0.41573 0.673469
121 MGL GAL 0.415584 0.68
122 AMU NAG 0.414894 0.98
123 LOG GAL 0.413793 0.810345
124 BGC GLA GAL 0.413333 0.673469
125 AO3 0.411765 0.753846
126 NAA AMI NAA 0.411765 0.753846
127 BGC GAL GLA NGA GAL SIA 0.409836 0.942308
128 UMG 0.409524 0.875
129 A2G THR GAL 0.408602 0.960784
130 6Y2 0.408163 0.765625
131 NAG BDP NAG BDP NAG BDP NAG 0.405941 0.98
132 BGC FUC GAL FUC A2G 0.405941 0.959184
133 NDG GAL 0.404762 0.693548
134 GAL A2G MBN 0.404255 0.901961
135 NDG FUC GAL FUC 0.404255 0.959184
136 NAG GAL FUC FUC 0.404255 0.959184
137 MAN MAN MAN NAG NAG 0.40404 0.979592
138 YZ0 MAN MAN NAG MAN 0.403846 0.92
139 NDG GLA GLC NAG GLC RAM 0.403509 1
140 NDG GLA NAG GLC RAM 0.401786 1
141 NDG NAG GLA NAG GLC RAM 0.401786 1
142 BDP NPO NDG BDP NDG 0.401786 0.765625
143 C4W NAG FUC BMA MAN NAG 0.401709 0.942308
144 MAG SGA FUC 0.4 0.723077
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL NAG GAL NAG GAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WT2; Ligand: NAG GAL NAG GAL NAG GAL; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2wt2.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3M3E A2G NPO GAL 26.7081
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