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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
GAL NAG GAL NAG GAL NAG A:1689;
B:1689;
Valid;
Valid;
none;
none;
Kd = 20 uM
1114.02 n/a O=C(N...
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+](...
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 510 families.
1 2WT0 Kd ~ 10 mM GAL NAG n/a n/a
2 2WSV Kd ~ 100 mM LBT C12 H22 O11 C([C@@H]1[....
3 2WT2 Kd = 20 uM GAL NAG GAL NAG GAL NAG n/a n/a
4 2WT1 Kd = 200 uM GAL NAG GAL BGC 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 391 families.
1 2WT0 Kd ~ 10 mM GAL NAG n/a n/a
2 2WSV Kd ~ 100 mM LBT C12 H22 O11 C([C@@H]1[....
3 2WT2 Kd = 20 uM GAL NAG GAL NAG GAL NAG n/a n/a
4 2WT1 Kd = 200 uM GAL NAG GAL BGC 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 298 families.
1 2WT0 Kd ~ 10 mM GAL NAG n/a n/a
2 2WSV Kd ~ 100 mM LBT C12 H22 O11 C([C@@H]1[....
3 2WT2 Kd = 20 uM GAL NAG GAL NAG GAL NAG n/a n/a
4 2WT1 Kd = 200 uM GAL NAG GAL BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NAG GAL NAG GAL NAG; Similar ligands found: 251
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL GAL NAG 1 0.979592
2 GAL NAG GAL NAG GAL NAG 1 1
3 GLA GAL NAG 0.852941 0.918367
4 MAN BMA NAG 0.852941 0.918367
5 GLC GAL NAG GAL 0.824324 0.918367
6 LAT NAG GAL 0.824324 0.918367
7 NAG GAL NAG 0.819444 0.979592
8 NAG GAL GAL NAG GAL 0.810811 0.979592
9 NAG NAG BMA MAN MAN 0.771084 0.979592
10 GAL NAG GAL BGC 0.746835 0.882353
11 NDG GAL 0.746269 0.918367
12 GAL NDG 0.746269 0.918367
13 NLC 0.746269 0.918367
14 NAG MAN MAN MAN NAG GAL NAG GAL 0.719101 1
15 MAN BMA NAG NAG MAN NAG GAL GAL 0.719101 1
16 NAG NAG NAG NAG NAG NAG NAG NAG 0.69863 1
17 NDG NAG NAG 0.69863 1
18 NAG NAG NDG NAG 0.69863 1
19 NDG NAG NAG NAG 0.69863 1
20 NAG NAG NAG NDG 0.69863 1
21 NAG NAG NAG NAG NAG 0.69863 1
22 NAG NAG NAG NAG NAG NAG 0.69863 1
23 NDG NAG NAG NDG 0.69863 1
24 NAG NAG NAG NAG NDG 0.69863 1
25 NAG NAG NDG 0.69863 1
26 CTO 0.69863 1
27 NAG NAG BMA MAN 0.690476 0.90566
28 FUC BGC GAL NAG GAL 0.689655 0.938776
29 GAL NAG MAN 0.684211 0.918367
30 NAG MAN BMA NDG MAN NAG GAL 0.680851 1
31 NAG NAG BMA MAN MAN NAG GAL NAG 0.673684 1
32 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.659794 0.979592
33 NGA GLA GAL BGC 0.658537 0.918367
34 NAG GAL BGC 0.658228 0.918367
35 TCG 0.65 0.844828
36 CBS 0.643836 0.979592
37 NAG GDL 0.643836 0.979592
38 CBS CBS 0.643836 0.979592
39 NDG NAG 0.643836 0.979592
40 GAL NAG GAL GLC 0.641975 0.918367
41 BGC GAL NAG GAL 0.641975 0.918367
42 NAG BMA MAN MAN MAN MAN 0.636364 0.918367
43 GAL NGA GLA BGC GAL 0.630952 0.918367
44 GAL NAG GAL 0.62963 0.882353
45 NAG BMA NAG MAN MAN NAG NAG 0.621053 1
46 M5G 0.606061 0.979592
47 NAG NAG BMA 0.60241 0.90566
48 NAG NDG BMA 0.60241 0.90566
49 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.595745 0.918367
50 FUC C4W NAG BMA MAN 0.575758 0.942308
51 G6S NAG 0.573171 0.707692
52 GAL BGC NAG GAL 0.571429 0.918367
53 NAG FUC 0.565789 0.897959
54 A2G GAL NAG FUC 0.554348 1
55 FUC GAL NAG A2G 0.554348 1
56 GLA GAL GAL 0.546667 0.673469
57 8VZ 0.539474 0.96
58 BGC BGC BGC BGC BGC BGC BGC BGC 0.538462 0.673469
59 GAL GLC NAG GAL FUC 0.536842 0.938776
60 GLC NAG GAL GAL FUC 0.536842 0.938776
61 FUC GAL NAG GAL BGC 0.536842 0.938776
62 GAL NAG FUC 0.535714 0.938776
63 DR2 0.535714 0.938776
64 NAG GAL FUC 0.535714 0.938776
65 FUC GAL NDG 0.535714 0.938776
66 FUC GAL NAG 0.535714 0.938776
67 NDG GAL FUC 0.535714 0.938776
68 FUL GAL NAG 0.535714 0.938776
69 NAG MAN BMA MAN NAG GAL 0.535354 0.979592
70 NAG NAG BMA BMA 0.533333 0.907407
71 FUC BGC GAL NAG 0.532609 0.938776
72 GLC GAL NAG GAL FUC FUC 0.530612 0.959184
73 BGC GAL NAG GAL FUC FUC 0.530612 0.959184
74 NGA GAL BGC 0.53012 0.918367
75 GLA GAL NAG FUC GAL GLC 0.525253 0.938776
76 NAG NAG BMA MAN MAN MAN MAN 0.523364 0.90566
77 A2G GAL 0.519481 0.918367
78 GAL A2G 0.519481 0.918367
79 GAL NGA 0.519481 0.918367
80 NAG MBG 0.518987 0.92
81 A2G GAL NAG FUC GAL GLC 0.514563 1
82 GLC GAL NAG GAL FUC A2G 0.514563 1
83 SIA GAL NAG GAL BGC 0.513043 0.924528
84 SIA GAL NAG GAL GLC 0.513043 0.924528
85 BGC GAL NAG SIA GAL 0.513043 0.924528
86 GAL NAG 0.506329 0.918367
87 NAG GAL 0.506329 0.918367
88 NAG GCU NAG GCD 0.5 0.907407
89 FUC C4W NAG BMA 0.5 0.942308
90 NAG NAG FUL BMA MAN MAN NAG GAL 0.495575 0.924528
91 UNU GAL NAG 0.494505 0.96
92 SN5 SN5 0.493827 0.811321
93 BGC BGC BGC GLC BGC BGC 0.493333 0.673469
94 GLC BGC BGC BGC BGC BGC BGC 0.493333 0.673469
95 GAL NAG GAL FUC 0.48913 0.938776
96 GLA NAG GAL FUC 0.48913 0.938776
97 NAG NAG NAG NAG 0.488636 0.924528
98 NAG NAG NAG 0.488636 0.924528
99 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.484536 0.979592
100 1GN ACY GAL ACY 1GN BGC GAL BGC 0.484536 0.979592
101 GAL NGA A2G 0.482353 0.979592
102 GAL MGC 0.481013 0.92
103 4U2 0.475728 0.960784
104 GAL NDG FUC 0.471264 0.938776
105 FUC NDG GAL 0.471264 0.938776
106 HS2 0.471264 0.882353
107 NAG SIA GAL 0.466667 0.942308
108 FUC C4W NAG BMA MAN MAN NAG 0.466102 0.942308
109 NAG MAN MMA 0.465909 0.92
110 NAG NAG BMA MAN MAN NAG NAG 0.463636 0.924528
111 NAG A2G 0.463415 0.979592
112 NAG NGA 0.463415 0.979592
113 NAG BMA 0.463415 0.830189
114 GCS GCS NAG 0.462366 0.884615
115 NAG A2G GAL 0.461538 0.979592
116 MBG A2G 0.457831 0.92
117 A2G MBG 0.457831 0.92
118 MAN MAN MAN GLC 0.457831 0.673469
119 GAL NAG SIA GAL 0.45614 0.924528
120 NAG MAN BMA 0.454545 0.918367
121 M13 0.453333 0.68
122 GAL MBG 0.453333 0.68
123 MDM 0.453333 0.68
124 NAG NAG BMA MAN NAG 0.45283 0.924528
125 Z4S NAG NAG 0.451613 0.924528
126 NOJ NAG NAG NAG 0.451613 0.875
127 NOJ NAG NAG 0.451613 0.857143
128 NAG GAL NGC 0.45045 0.90566
129 LAT 0.445946 0.673469
130 BGC GAL 0.445946 0.673469
131 CBI 0.445946 0.673469
132 GLC GAL 0.445946 0.673469
133 LBT 0.445946 0.673469
134 BMA GAL 0.445946 0.673469
135 MAB 0.445946 0.673469
136 GLA GLA 0.445946 0.673469
137 GAL BGC 0.445946 0.673469
138 BGC BMA 0.445946 0.673469
139 MAL 0.445946 0.673469
140 N9S 0.445946 0.673469
141 B2G 0.445946 0.673469
142 CBK 0.445946 0.673469
143 GLA GAL 0.445946 0.673469
144 A2G GAL BGC FUC 0.444444 0.938776
145 NAG GAL SIA 0.444444 0.924528
146 4U1 0.444444 0.942308
147 BMA MAN BMA 0.441558 0.673469
148 MAN MAN BMA BMA BMA BMA 0.441558 0.673469
149 CE6 0.441558 0.673469
150 MTT 0.441558 0.673469
151 GLC BGC BGC BGC 0.441558 0.673469
152 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.441558 0.673469
153 BGC BGC BGC GLC 0.441558 0.673469
154 CTR 0.441558 0.673469
155 GLA GAL BGC 0.441558 0.673469
156 BMA BMA BMA 0.441558 0.673469
157 BGC GLC GLC 0.441558 0.673469
158 GLC GLC GLC GLC GLC 0.441558 0.673469
159 GLC BGC BGC BGC BGC 0.441558 0.673469
160 BGC GLC GLC GLC GLC GLC GLC 0.441558 0.673469
161 CEX 0.441558 0.673469
162 GLC GAL GAL 0.441558 0.673469
163 MAN BMA BMA 0.441558 0.673469
164 MLR 0.441558 0.673469
165 CE5 0.441558 0.673469
166 MAN BMA BMA BMA BMA 0.441558 0.673469
167 BGC BGC BGC BGC BGC 0.441558 0.673469
168 BMA BMA BMA BMA BMA 0.441558 0.673469
169 MT7 0.441558 0.673469
170 GLC BGC BGC BGC BGC BGC 0.441558 0.673469
171 U63 0.441558 0.622642
172 DXI 0.441558 0.673469
173 MAN BMA BMA BMA BMA BMA 0.441558 0.673469
174 BGC BGC BGC BGC BGC BGC 0.441558 0.673469
175 GLC BGC BGC 0.441558 0.673469
176 BGC BGC BGC 0.441558 0.673469
177 BGC BGC GLC 0.441558 0.673469
178 BGC GLC GLC GLC 0.441558 0.673469
179 GLA GAL GLC 0.441558 0.673469
180 BGC GLC GLC GLC GLC 0.441558 0.673469
181 GAL GAL GAL 0.441558 0.673469
182 CE8 0.441558 0.673469
183 GLC GLC BGC 0.441558 0.673469
184 BGC BGC BGC BGC 0.441558 0.673469
185 B4G 0.441558 0.673469
186 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.441558 0.673469
187 GLC BGC GLC 0.441558 0.673469
188 CEY 0.441558 0.673469
189 BMA BMA BMA BMA BMA BMA 0.441558 0.673469
190 CTT 0.441558 0.673469
191 CT3 0.441558 0.673469
192 KPM 0.438776 0.923077
193 NAG NAG NGT 0.4375 0.830508
194 BEK GAL NAG 0.435644 0.859649
195 FUC GAL A2G 0.428571 0.938776
196 A2G GAL FUC 0.428571 0.938776
197 FUC GLA A2G 0.428571 0.938776
198 NGA GAL FUC 0.428571 0.938776
199 A2G GLA FUC 0.428571 0.938776
200 LB2 0.426667 0.673469
201 M3M 0.426667 0.673469
202 MAN GLC 0.426667 0.673469
203 NGR 0.426667 0.673469
204 DLD 0.425532 0.813559
205 FUC C4W NAG BMA MAN MAN NAG NAG 0.425 0.942308
206 FUC GAL NAG GAL FUC 0.424242 0.959184
207 NAG AMU NAG AMV 0.424242 0.960784
208 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.422018 0.849057
209 NAG GAL FUC FUC A2G 0.421569 1
210 FUC GAL NAG A2G FUC 0.421569 1
211 ASN NAG NAG BMA MAN MAN NAG NAG 0.420168 0.890909
212 GAL A2G MBN 0.419355 0.92
213 NGA GAL 0.418605 0.862745
214 GLC GLC XYP 0.418605 0.673469
215 GLA EGA 0.417722 0.68
216 ASG 0.417722 0.646154
217 A2G SER GAL 0.417582 0.886792
218 GAL TNR 0.417582 0.886792
219 NGA SER GAL 0.417582 0.886792
220 GAL SER A2G 0.417582 0.886792
221 8VW 0.415842 0.924528
222 MMA MAN 0.415584 0.68
223 DR5 0.415584 0.68
224 NAG AMU 0.414894 0.98
225 NAG MUB 0.414894 0.98
226 GAL LOG 0.413793 0.810345
227 LAT GLA 0.413333 0.673469
228 AO3 0.411765 0.753846
229 NAA NAA AMI 0.411765 0.753846
230 UMG 0.409524 0.875
231 NAG NAG 0.409091 0.886792
232 NAG NDG 0.409091 0.886792
233 GAL A2G THR 0.408602 0.960784
234 6Y2 0.408163 0.765625
235 MAG FUC GAL 0.406593 0.94
236 BGC FUC GAL FUC A2G 0.405941 0.959184
237 NAG BDP NAG BDP NAG BDP NAG 0.405941 0.98
238 GLC FUC GAL FUC A2G 0.405941 0.959184
239 FUC GAL NAG FUC 0.404255 0.959184
240 FUC NDG GAL FUC 0.404255 0.959184
241 FUC GAL NDG FUC 0.404255 0.959184
242 GAL NDG FUC FUC 0.404255 0.959184
243 GAL NAG FUC FUC 0.404255 0.959184
244 NAG MAN MAN 0.404255 0.918367
245 BCW 0.404255 0.959184
246 BDZ 0.404255 0.959184
247 FUC NAG GAL FUC 0.404255 0.959184
248 NAG MAN MAN MAN NAG 0.40404 0.979592
249 WZ5 0.403846 0.92
250 NDG BDP BDP NPO NDG 0.401786 0.765625
251 FUC C4W NAG BMA MAN NAG 0.401709 0.942308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WT2; Ligand: GAL NAG GAL NAG GAL NAG; Similar sites found with APoc: 73
This union binding pocket(no: 1) in the query (biounit: 2wt2.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7E IBS 1.88679
2 4FFG 0U8 2.33236
3 4WOE ADP 2.33236
4 3RJY GLC 2.5
5 1C9K 5GP 2.77778
6 4U0W 16G 2.84553
7 5EW9 5VC 2.91545
8 5FUI APY 3.0303
9 4H6B 10Y 3.07692
10 4H6B 10X 3.07692
11 6E08 NAP 3.207
12 1UMZ BGC BGC XYS BGC XYS GAL 3.23741
13 4B1M FRU FRU 3.24324
14 1U0A BGC BGC BGC BGC 3.27103
15 1ZM1 BGC BGC BGC 3.3195
16 2OG7 SIN 3.64146
17 1P0Z FLC 3.81679
18 3T4L ZEA 4.07407
19 2VFT SOR 4.08163
20 5IXG OTP 4.14201
21 5J75 6GQ 4.16667
22 1I82 BGC BGC 4.2328
23 4BPZ GLC BGC BGC 4.29688
24 2BOS GLA GAL GLC 4.41176
25 3B00 16A 4.41176
26 1N5S ADL 4.46429
27 2FUE M1P 4.58015
28 6GVZ CHO 4.59016
29 4ZU4 4TG 4.72973
30 3VQ2 LP4 LP5 MYR DAO 5.55556
31 1OGZ EQU 5.6
32 3QRC SCR 5.73248
33 4ZSI GLP 5.84795
34 5JSP DQY 5.97015
35 2W5P CL8 6.04027
36 4LED XXR 6.12245
37 5KEW 6SB 6.25
38 4K55 H6P 6.45161
39 3AGC RCC 6.88406
40 4F8L AES 6.89655
41 1MEX RAC 7.04225
42 2QL9 CIT 7.2165
43 5X7Q GLC GLC GLC GLC 7.28863
44 5X7Q GLC GLC GLC GLC GLC 7.28863
45 1GQG DCD 7.28863
46 1GU3 BGC BGC BGC BGC BGC 7.38255
47 3ZO7 K6H 7.44681
48 6D61 4AA 7.58017
49 2IRY DGT 7.59076
50 2HZQ STR 8.04598
51 4LIT AKG 8.45481
52 5NBP BGC BGC BGC 8.45588
53 2I74 MAN MAN MAN MAN 8.46561
54 5FU3 BGC BGC BGC 8.49057
55 2Z77 HE7 8.63309
56 6GNO XDI 8.88889
57 1URX AAL GAL AAL GLA 9.21986
58 3WDX BGC BGC GLC 9.73154
59 6CLV 6MB 10.3093
60 2P7Q GG6 10.5263
61 4KYS VIB 11.0787
62 2AGC DAO 11.1111
63 4MNS 2AX 11.3208
64 4M1U A2G MBG 12.8571
65 2CDO GAL AAL GAL AAL GAL AAL 13.125
66 3QUZ QUV 13.7026
67 3E8T UQ8 14.5455
68 2AG4 OLA 15.8537
69 2AG4 LP3 15.8537
70 1GT4 UNA 26.4151
71 3M3E GAL A2G NPO 26.7081
72 1QKQ MAN 32.3944
73 3VV1 GAL FUC 33.75
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