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 4 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 4 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 473 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 355 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 272 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: 264
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL NAG GAL NAG 1 1
2 NAG GAL GAL NAG 1 0.979592
3 MAN BMA NAG 0.852941 0.918367
4 GLA GAL NAG 0.852941 0.918367
5 NAG GAL GAL 0.852941 0.918367
6 GLC GAL 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 MAN MAN NAG MAN NAG 0.771084 0.979592
10 NAG NAG BMA MAN MAN 0.771084 0.979592
11 NDG GAL 0.746269 0.918367
12 NLC 0.746269 0.918367
13 GAL NDG 0.746269 0.918367
14 NAG MAN GAL BMA NDG MAN NAG GAL 0.719101 1
15 NAG MAN GAL BMA NAG MAN NAG GAL 0.719101 1
16 MAN BMA NAG NAG MAN NAG GAL GAL 0.719101 1
17 NAG MAN MAN MAN NAG GAL NAG GAL 0.719101 1
18 NDG NAG NAG NAG 0.69863 1
19 NAG NAG NAG 0.69863 1
20 NAG NAG NAG NAG NDG NAG 0.69863 1
21 NAG NAG NAG NAG NAG NAG 0.69863 1
22 NAG NAG NAG NDG 0.69863 1
23 NAG NAG NAG NAG NDG 0.69863 1
24 NDG NAG NAG NDG NAG 0.69863 1
25 NAG NAG NAG NAG 0.69863 1
26 NAG NAG NAG NAG NAG 0.69863 1
27 NDG NAG NAG 0.69863 1
28 NAG NAG NDG 0.69863 1
29 NDG NAG NAG NDG 0.69863 1
30 NAG NAG NAG NAG NAG NAG NAG NAG 0.69863 1
31 CTO 0.69863 1
32 NAG NAG BMA MAN 0.690476 0.90566
33 FUC BGC GAL NAG GAL 0.689655 0.938776
34 MAN NAG GAL 0.684211 0.918367
35 GAL NAG MAN 0.684211 0.918367
36 NAG MAN BMA NDG MAN NAG GAL 0.680851 1
37 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.659794 0.979592
38 NAG BMA MAN MAN MAN MAN 0.658824 0.918367
39 NGA GLA GAL BGC 0.658537 0.918367
40 NAG GAL BGC 0.658228 0.918367
41 CTO TMX 0.65 0.844828
42 TCG 0.65 0.844828
43 NAG GDL 0.643836 0.979592
44 NAG NDG 0.643836 0.979592
45 CBS CBS 0.643836 0.979592
46 CBS 0.643836 0.979592
47 BGC GAL NAG GAL 0.641975 0.918367
48 GAL NAG GAL BGC 0.641975 0.918367
49 LAT NAG GAL 0.641975 0.918367
50 GAL NGA GLA BGC GAL 0.630952 0.918367
51 GAL NAG GAL 0.62963 0.882353
52 NAG BMA NAG MAN MAN NAG NAG 0.621053 1
53 M5G 0.606061 0.979592
54 NAG NDG BMA 0.60241 0.90566
55 NAG NAG BMA 0.60241 0.90566
56 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.595745 0.918367
57 NAG NAG NAG NAG NAG NAG NAG 0.579545 0.907407
58 G6S NAG 0.573171 0.714286
59 GAL BGC NAG GAL 0.571429 0.918367
60 NAG FUC 0.565789 0.897959
61 NAG MAN GAL MAN MAN NAG GAL 0.56383 0.979592
62 A2G GAL NAG FUC 0.554348 1
63 GLA GAL BGC 0.546667 0.673469
64 GLA GAL GAL 0.546667 0.673469
65 8VZ 0.539474 0.96
66 BGC BGC BGC BGC BGC BGC BGC BGC 0.538462 0.673469
67 BGC BGC BGC BGC 0.538462 0.673469
68 FUC GAL NAG GAL BGC 0.536842 0.938776
69 DR2 0.535714 0.938776
70 FUL GAL NAG 0.535714 0.938776
71 FUC GAL NAG 0.535714 0.938776
72 NDG GAL FUC 0.535714 0.938776
73 FUC GAL NDG 0.535714 0.938776
74 NAG NAG BMA BMA 0.533333 0.907407
75 FUC BGC GAL NAG 0.532609 0.938776
76 BGC GAL NAG GAL FUC FUC 0.530612 0.959184
77 GLC GAL NAG GAL FUC FUC 0.530612 0.959184
78 NGA GAL BGC 0.53012 0.918367
79 GLA GAL NAG FUC GAL GLC 0.525253 0.938776
80 NAG NAG BMA MAN MAN MAN MAN 0.523364 0.90566
81 GAL NGA 0.519481 0.918367
82 GAL A2G 0.519481 0.918367
83 A2G GAL 0.519481 0.918367
84 NAG MBG 0.518987 0.92
85 GLC GAL NAG GAL FUC A2G 0.514563 1
86 A2G GAL NAG FUC GAL GLC 0.514563 1
87 SIA GAL NAG GAL GLC 0.513043 0.924528
88 BGC GAL NAG SIA GAL 0.513043 0.924528
89 SIA GAL NAG GAL BGC 0.513043 0.924528
90 GAL NGA A2G 0.512195 0.96
91 GAL NAG 0.506329 0.918367
92 NGA GAL 0.506329 0.918367
93 NAG GAL 0.506329 0.918367
94 NAG GCU NAG GCD 0.5 0.907407
95 UNU GAL NAG 0.494505 0.96
96 SN5 SN5 0.493827 0.811321
97 BGC BGC BGC 0.493333 0.673469
98 BGC BGC BGC ASO BGC BGC ASO 0.493333 0.673469
99 BGC BGC BGC GLC BGC BGC 0.493333 0.673469
100 BGC BGC BGC BGC BGC 0.493333 0.673469
101 GLC BGC BGC BGC 0.493333 0.673469
102 GLC BGC BGC BGC BGC BGC BGC 0.493333 0.673469
103 GLA NAG GAL FUC 0.48913 0.938776
104 GAL NAG GAL FUC 0.48913 0.938776
105 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.484536 0.979592
106 1GN ACY GAL ACY 1GN BGC GAL BGC 0.484536 0.979592
107 GAL MGC 0.481013 0.92
108 4U2 0.475728 0.960784
109 FUC NAG GAL 0.471264 0.938776
110 FUC NDG GAL 0.471264 0.938776
111 GAL NAG FUC 0.471264 0.938776
112 HS2 0.471264 0.882353
113 GAL NDG FUC 0.471264 0.938776
114 NDG NAG 0.46988 1
115 GCS GCS NAG 0.467391 0.901961
116 NOJ NAG NAG NAG 0.467391 0.890909
117 NOJ NAG NAG 0.467391 0.872727
118 SIA GAL NAG 0.466667 0.942308
119 NAG SIA GAL 0.466667 0.942308
120 NAG MAN MMA 0.465909 0.92
121 NAG NAG BMA MAN MAN NAG NAG 0.463636 0.924528
122 NAG NGA 0.463415 0.979592
123 NAG BMA 0.463415 0.830189
124 NAG A2G 0.463415 0.979592
125 MBG A2G 0.457831 0.92
126 MAN MAN MAN GLC 0.457831 0.673469
127 A2G MBG 0.457831 0.92
128 MAN NAG 0.45679 0.918367
129 GAL NAG SIA GAL 0.45614 0.924528
130 SIA GAL NAG GAL 0.45614 0.924528
131 BGC BGC GLC 0.455696 0.673469
132 FUC GAL NAG A2G 0.454545 0.907407
133 GAL MBG 0.453333 0.68
134 MDM 0.453333 0.68
135 M13 0.453333 0.68
136 NAG NAG BMA MAN NAG 0.45283 0.924528
137 NAG GAL NGC 0.45045 0.90566
138 BMA BMA 0.445946 0.673469
139 GLA GAL 0.445946 0.673469
140 GAL BGC 0.445946 0.673469
141 GLC GAL 0.445946 0.673469
142 BMA GAL 0.445946 0.673469
143 BGC GAL 0.445946 0.673469
144 BGC GLC 0.445946 0.673469
145 CBI 0.445946 0.673469
146 GLA GLA 0.445946 0.673469
147 GAL GLC 0.445946 0.673469
148 MAL MAL 0.445946 0.66
149 LAT 0.445946 0.673469
150 LBT 0.445946 0.673469
151 CBK 0.445946 0.673469
152 BGC BMA 0.445946 0.673469
153 N9S 0.445946 0.673469
154 GLC BGC 0.445946 0.673469
155 MAB 0.445946 0.673469
156 MAL 0.445946 0.673469
157 B2G 0.445946 0.673469
158 A2G GAL BGC FUC 0.444444 0.938776
159 NAG GAL SIA 0.444444 0.924528
160 4U1 0.444444 0.942308
161 MAN BMA BMA 0.441558 0.673469
162 BGC GLC GLC GLC GLC GLC GLC 0.441558 0.673469
163 MTT 0.441558 0.673469
164 GLC GLC BGC 0.441558 0.673469
165 GLC GLC GLC GLC GLC GLC GLC GLC 0.441558 0.673469
166 BMA MAN BMA 0.441558 0.673469
167 MT7 0.441558 0.673469
168 GLC GLC GLC GLC GLC GLC GLC 0.441558 0.673469
169 GLA GAL GLC 0.441558 0.673469
170 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.441558 0.673469
171 GLC BGC BGC 0.441558 0.673469
172 BGC BGC BGC BGC BGC BGC 0.441558 0.673469
173 BGC GLC GLC GLC GLC 0.441558 0.673469
174 BMA BMA BMA BMA BMA BMA 0.441558 0.673469
175 GAL GAL GAL 0.441558 0.673469
176 GLC GLC GLC GLC GLC 0.441558 0.673469
177 CE8 0.441558 0.673469
178 CTR 0.441558 0.673469
179 BGC GLC GLC 0.441558 0.673469
180 CTT 0.441558 0.673469
181 MLR 0.441558 0.673469
182 BMA BMA BMA BMA BMA 0.441558 0.673469
183 DXI 0.441558 0.673469
184 GLC BGC GLC 0.441558 0.673469
185 GLC GLC BGC GLC GLC GLC GLC 0.441558 0.673469
186 GLC BGC BGC BGC BGC 0.441558 0.673469
187 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.441558 0.673469
188 CEY 0.441558 0.673469
189 CE6 0.441558 0.673469
190 GLC BGC BGC BGC BGC BGC 0.441558 0.673469
191 BGC BGC BGC GLC 0.441558 0.673469
192 GLC GAL GAL 0.441558 0.673469
193 CEX 0.441558 0.673469
194 MAN BMA BMA BMA BMA 0.441558 0.673469
195 CT3 0.441558 0.673469
196 B4G 0.441558 0.673469
197 BMA BMA BMA 0.441558 0.673469
198 CE5 0.441558 0.673469
199 MAN MAN BMA BMA BMA BMA 0.441558 0.673469
200 BGC GLC GLC GLC 0.441558 0.673469
201 U63 0.441558 0.622642
202 NAG NAG NGT 0.4375 0.830508
203 BEK GAL NAG 0.435644 0.859649
204 A2G GAL FUC 0.428571 0.938776
205 FUC GAL A2G 0.428571 0.938776
206 FUC GLA A2G 0.428571 0.938776
207 A2G GLA FUC 0.428571 0.938776
208 FUC GL0 A2G 0.428571 0.938776
209 NGA GAL FUC 0.428571 0.938776
210 LB2 0.426667 0.673469
211 M3M 0.426667 0.673469
212 MAN GLC 0.426667 0.673469
213 DLD 0.425532 0.813559
214 FUC GAL NAG GAL FUC 0.424242 0.959184
215 NAG AMU NAG AMV 0.424242 0.960784
216 A2G SER GAL 0.422222 0.921569
217 NGA SER GAL 0.422222 0.921569
218 GAL SER A2G 0.422222 0.921569
219 GAL TNR 0.422222 0.921569
220 NAG NGO 0.422222 0.87037
221 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.422018 0.849057
222 NAG GAL FUC FUC A2G 0.421569 1
223 FUC GAL NAG A2G FUC 0.421569 1
224 MAN BMA BMA BMA BMA BMA 0.419753 0.66
225 BMA BMA BMA BMA BMA BMA MAN 0.419753 0.66
226 GAL NOK 0.418605 0.789474
227 GLC GLC XYP 0.418605 0.673469
228 NOK GAL 0.418605 0.789474
229 ASG 0.417722 0.646154
230 GLA EGA 0.417722 0.68
231 ASN NAG NAG BMA MAN MAN NAG NAG 0.416667 0.907407
232 8VW 0.415842 0.924528
233 MMA MAN 0.415584 0.68
234 DR5 0.415584 0.68
235 NAG AMU 0.414894 0.98
236 NAG MUB 0.414894 0.98
237 LOG GAL 0.413793 0.810345
238 GAL LOG 0.413793 0.810345
239 LAT GLA 0.413333 0.673469
240 AO3 0.411765 0.753846
241 UMG 0.409524 0.875
242 NAG NAG 0.409091 0.886792
243 GAL A2G THR 0.408602 0.98
244 6Y2 0.408163 0.765625
245 MAG FUC GAL 0.406593 0.94
246 GLC FUC GAL FUC A2G 0.405941 0.959184
247 NAG GCU NAG GCU NAG GCU 5AX 0.405941 0.98
248 BGC FUC GAL FUC A2G 0.405941 0.959184
249 NAG BDP NAG BDP NAG BDP NAG 0.405941 0.98
250 BDZ 0.404255 0.959184
251 FUC GAL NAG FUC 0.404255 0.959184
252 GAL A2G MBN 0.404255 0.901961
253 GAL NDG FUC FUC 0.404255 0.959184
254 GAL NAG FUC FUC 0.404255 0.959184
255 FUC GAL NDG FUC 0.404255 0.959184
256 FUC NAG GAL FUC 0.404255 0.959184
257 NAG MAN BMA 0.404255 0.918367
258 BCW 0.404255 0.959184
259 FUC NDG GAL FUC 0.404255 0.959184
260 NAG MAN MAN 0.404255 0.918367
261 NAG MAN MAN MAN NAG 0.40404 0.979592
262 WZ5 0.403846 0.92
263 NDG BDP BDP NPO NDG 0.401786 0.765625
264 NAA NAA AMI 0.4 0.720588
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: 37
This union binding pocket(no: 1) in the query (biounit: 2wt2.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I7E IBS 0.03213 0.40412 1.88679
2 4FFG 0U8 0.007483 0.43756 2.33236
3 4WOE ADP 0.03437 0.40156 2.33236
4 4U0W 16G 0.007338 0.41124 2.84553
5 5FUI APY 0.009678 0.43822 3.0303
6 4H6B 10Y 0.005101 0.43474 3.07692
7 4H6B 10X 0.01811 0.41146 3.07692
8 1U0A BGC BGC BGC BGC 0.002185 0.43913 3.27103
9 1ZM1 BGC BGC BGC 0.0047 0.42378 3.3195
10 1P0Z FLC 0.03147 0.40567 3.81679
11 2VFT SOR 0.01174 0.41678 4.08163
12 4BPZ GLC BGC BGC 0.02207 0.40706 4.29688
13 2BOS GLA GAL GLC 0.01165 0.40703 4.41176
14 3B00 16A 0.02409 0.40123 4.41176
15 1N5S ADL 0.008765 0.41127 4.46429
16 4ZU4 4TG 0.008176 0.41267 4.72973
17 3QRC SCR 0.000006396 0.5892 5.73248
18 4ZSI GLP 0.007143 0.41538 5.84795
19 5JSP DQY 0.007001 0.43983 5.97015
20 2W5P CL8 0.0445 0.40161 6.04027
21 4LED XXR 0.009571 0.41161 6.12245
22 5KEW 6SB 0.01016 0.43108 6.25
23 4K55 H6P 0.006803 0.42237 6.45161
24 5X7Q GLC GLC GLC GLC 0.002673 0.45728 7.28863
25 5X7Q GLC GLC GLC GLC GLC 0.002695 0.45715 7.28863
26 2HZQ STR 0.03141 0.40529 8.04598
27 5FU3 BGC BGC BGC 0.005863 0.44364 8.49057
28 2Z77 HE7 0.002964 0.41165 8.63309
29 3WDX BGC BGC GLC 0.00591 0.40862 9.73154
30 2AGC DAO 0.01103 0.42243 11.1111
31 1AD4 HH2 0.01462 0.40446 11.2782
32 2CDO GAL AAL GAL AAL GAL AAL 0.002296 0.47388 13.125
33 3E8T UQ8 0.02116 0.40085 14.5455
34 1GT4 UNA 0.01299 0.40335 26.4151
35 3M3E GAL A2G NPO 0.0000002628 0.40517 26.7081
36 1QKQ MAN 0.0000004253 0.66803 32.3944
37 3VV1 GAL FUC 0.0000000431 0.75009 33.75
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