Receptor
PDB id Resolution Class Description Source Keywords
4M1U 1.56 Å EC: 3.2.2.22 THE CRYSTAL STRUCTURE OF STX2 AND A DISACCHARIDE LIGAND ESCHERICHIA COLI O157:H7 RRNA N-GLYCOSYLASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF SHIGA TOXIN TYPE 2 WITH BO DISACCHARIDE GUIDES THE DESIGN OF A HETEROBIFUNCTIO INHIBITOR. J.BIOL.CHEM. V. 289 885 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PS C:101;
B:101;
D:101;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
201.243 C8 H11 N O3 S c1cc[...
MBG A2G G:1;
H:1;
Valid;
Valid;
none;
none;
submit data
397.377 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M1U 1.56 Å EC: 3.2.2.22 THE CRYSTAL STRUCTURE OF STX2 AND A DISACCHARIDE LIGAND ESCHERICHIA COLI O157:H7 RRNA N-GLYCOSYLASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF SHIGA TOXIN TYPE 2 WITH BO DISACCHARIDE GUIDES THE DESIGN OF A HETEROBIFUNCTIO INHIBITOR. J.BIOL.CHEM. V. 289 885 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2GA4 - ADE C5 H5 N5 c1[nH]c2c(....
2 4M1U - MBG A2G n/a n/a
3 1R4P - 1PS C8 H11 N O3 S c1cc[n+](c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2GA4 - ADE C5 H5 N5 c1[nH]c2c(....
2 4M1U - MBG A2G n/a n/a
3 1R4P - 1PS C8 H11 N O3 S c1cc[n+](c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2GA4 - ADE C5 H5 N5 c1[nH]c2c(....
2 4M1U - MBG A2G n/a n/a
3 1R4P - 1PS C8 H11 N O3 S c1cc[n+](c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MBG A2G; Similar ligands found: 214
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G MBG 1 1
2 MBG A2G 1 1
3 NGA GAL BGC 0.701493 0.957447
4 NAG MBG 0.671875 1
5 CBS CBS 0.646154 0.938776
6 NAG GDL 0.646154 0.938776
7 CBS 0.646154 0.938776
8 NDG NAG 0.646154 0.938776
9 NAG NAG NDG 0.632353 0.92
10 NDG NAG NAG NAG 0.632353 0.92
11 NDG NAG NAG NDG 0.632353 0.92
12 NAG NAG NAG NAG NAG NAG NAG NAG 0.632353 0.92
13 CTO 0.632353 0.92
14 NAG NAG NAG NAG 0.632353 0.92
15 NAG NAG NDG NAG 0.632353 0.92
16 NAG NAG NAG NDG 0.632353 0.92
17 NAG NAG NAG NAG NAG NAG 0.632353 0.92
18 NDG NAG NAG 0.632353 0.92
19 NAG NAG NAG NAG NDG 0.632353 0.92
20 NAG NAG NAG NAG NAG 0.632353 0.92
21 2F8 0.62069 0.93617
22 MAG 0.62069 0.93617
23 NAG MAN MMA 0.611111 1
24 DR5 0.6 0.744681
25 MMA MAN 0.6 0.744681
26 NGA GLA GAL BGC 0.597403 0.957447
27 DLD 0.592105 0.779661
28 NAG NDG 0.585714 0.849057
29 NAG NAG 0.585714 0.849057
30 NAG AMU NAG AMV 0.580247 0.921569
31 NAG NGA 0.573529 0.938776
32 NAG A2G 0.573529 0.938776
33 NAG NAG NAG 0.573333 0.851852
34 NAG GAL BGC 0.573333 0.957447
35 NAG NM9 0.573333 0.921569
36 6Y2 0.5625 0.707692
37 NGA GAL 0.557143 0.897959
38 NAG MAN BMA 0.554054 0.957447
39 GAL NGA A2G 0.547945 0.938776
40 NGT NAG 0.545455 0.779661
41 Z4S NAG NAG 0.544304 0.851852
42 NOJ NAG NAG NAG 0.544304 0.807018
43 NOJ NAG NAG 0.544304 0.821429
44 3PV 0.535714 0.94
45 NAG MAN 0.535211 0.918367
46 NAG GAL NAG 0.532468 0.938776
47 GN1 0.53125 0.724138
48 NG1 0.53125 0.724138
49 NAG NAG NGT 0.52439 0.766667
50 MMA MAN NAG MAN NAG NAG 0.52381 0.94
51 3QL 0.52 0.867925
52 NGA GAL FUC 0.519481 0.978723
53 A2G GAL FUC 0.519481 0.978723
54 A2G GLA FUC 0.519481 0.978723
55 FUC GLA A2G 0.519481 0.978723
56 FUC GAL A2G 0.519481 0.978723
57 NAG MUB 0.518987 0.901961
58 NAG AMU 0.518987 0.901961
59 3YW 0.514706 0.875
60 GAL NAG MAN 0.513158 0.957447
61 MAN MAN NAG 0.512821 0.918367
62 A2G GAL GLC FUC 0.511628 0.978723
63 A2G GAL BGC FUC 0.511628 0.978723
64 WZ5 0.511364 1
65 GUM 0.511364 0.807018
66 NAG MAN MAN 0.506329 0.957447
67 AO3 0.505747 0.723077
68 NAA NAA AMI 0.505747 0.723077
69 UMG 0.5 0.807018
70 MA8 0.493151 0.811321
71 FHY 0.488372 0.886792
72 FUC BGC GAL NAG 0.488372 0.978723
73 LAT NAG GAL 0.487805 0.957447
74 GLC GAL NAG GAL 0.487805 0.957447
75 GAL MGC 0.485714 1
76 GLC FUC GAL FUC A2G 0.482759 0.958333
77 BGC FUC GAL FUC A2G 0.482759 0.958333
78 NAG MAN MAN MAN NAG 0.482353 0.938776
79 AH0 NAG 0.481481 0.836364
80 NAG NAG BMA 0.481481 0.867925
81 NAG NDG BMA 0.481481 0.867925
82 SN5 SN5 0.479452 0.807692
83 NAG MAN BMA MAN NAG GAL 0.478723 0.938776
84 FUC GAL NAG A2G 0.477273 0.92
85 A2G GAL NAG FUC 0.477273 0.92
86 NAG GAL GAL NAG GAL 0.47561 0.938776
87 TNR 0.472222 0.826923
88 GYU 0.472222 0.77193
89 NAG AH0 0.470588 0.836364
90 BMA Z4Y NAG 0.470588 0.9375
91 VAM 0.470588 0.7
92 LEC NGA 0.470588 0.707692
93 TCG 0.469136 0.810345
94 GAL NAG GAL 0.469136 0.918367
95 NAG NAG BMA MAN NAG 0.46875 0.851852
96 NAG BDP NAG BDP NAG BDP NAG 0.465909 0.901961
97 GAL NDG 0.464789 0.957447
98 NLC 0.464789 0.957447
99 8VZ 0.464789 0.92
100 BGC BGC SGC MGL 0.4625 0.7
101 MGL SGC BGC BGC 0.4625 0.7
102 MGL SGC GLC GLC 0.4625 0.7
103 GAL NGA GLA BGC GAL 0.458824 0.957447
104 GAL NAG GAL NAG GAL NAG 0.457831 0.92
105 NAG GAL GAL NAG 0.457831 0.938776
106 NAG GDL PHJ 0.457447 0.741935
107 BGA 0.455556 0.821429
108 NDG BDP BDP NPO NDG 0.454545 0.707692
109 NAG BMA NAG MAN MAN NAG NAG 0.453608 0.92
110 GAL BGC NAG GAL 0.451219 0.957447
111 FUC GAL NAG A2G FUC 0.450549 0.92
112 NAG GAL FUC FUC A2G 0.450549 0.92
113 JXD 0.44898 0.666667
114 GAL NAG GAL GLC 0.445783 0.957447
115 BGC GAL NAG GAL 0.445783 0.957447
116 NAG A2G GAL 0.445783 0.938776
117 NAG NAG BMA MAN MAN NAG GAL NAG 0.445545 0.92
118 GLC GAL NAG GAL FUC A2G 0.444444 0.92
119 A2G GAL NAG FUC GAL GLC 0.444444 0.92
120 WZ4 0.441176 0.94
121 GAL BGC NAG NAG GAL GAL 0.44086 0.938776
122 MAG FUC GAL 0.4375 0.979167
123 NA1 NAA AMI 0.4375 0.712121
124 GAL NAG GAL BGC 0.436782 0.918367
125 NAG NAG BMA BMA 0.436782 0.87037
126 LEC 0.435897 0.661538
127 6ZC 0.435897 0.661538
128 NAG MAN BMA NDG MAN NAG GAL 0.435644 0.92
129 NAG NAG BMA MAN 0.433333 0.867925
130 MBG 0.431034 0.680851
131 MMA 0.431034 0.680851
132 AMG 0.431034 0.680851
133 GYP 0.431034 0.680851
134 LAT GLA 0.430769 0.702128
135 GLC SGC SGC MGL 0.426829 0.7
136 GYT 0.425 0.766667
137 GAL NGA 0.424658 0.957447
138 NAG GAL 0.424658 0.957447
139 GAL A2G 0.424658 0.957447
140 GAL NAG 0.424658 0.957447
141 FUC C4W NAG BMA MAN NAG 0.424528 0.867925
142 NAG NAG BMA MAN MAN NAG NAG 0.423077 0.851852
143 M5G 0.417476 0.938776
144 SN5 NGT 0.416667 0.7
145 DR2 0.414634 0.978723
146 NAG GAL FUC 0.414634 0.978723
147 NDG GAL FUC 0.414634 0.978723
148 FUC GAL NDG 0.414634 0.978723
149 GAL NAG FUC 0.414634 0.978723
150 FUL GAL NAG 0.414634 0.978723
151 FUC GAL NAG 0.414634 0.978723
152 GLA EGA 0.414286 0.708333
153 NAG 0.412698 0.851064
154 HSQ 0.412698 0.851064
155 A2G 0.412698 0.851064
156 BM3 0.412698 0.851064
157 NGA 0.412698 0.851064
158 NDG 0.412698 0.851064
159 MAN BMA NAG 0.4125 0.957447
160 GLA GAL NAG 0.4125 0.957447
161 GTM BGC BGC 0.4125 0.7
162 FUC C4W NAG BMA 0.410526 0.867925
163 NAG NAG BMA MAN MAN 0.410526 0.938776
164 FUC BGC GAL NAG GAL 0.410526 0.978723
165 GLA MBG 0.409091 0.744681
166 NAG BMA 0.407895 0.862745
167 A2G GAL 0.407895 0.862745
168 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.40625 0.94
169 NAG AMU ALA DGL 0.405941 0.836364
170 SIA GAL NGA 0.405941 0.867925
171 SN5 SN5 NGT 0.404494 0.7
172 HD4 0.402439 0.716667
173 NAG MU2 0.401961 0.821429
174 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.702128
175 BMA BMA BMA 0.4 0.702128
176 DXI 0.4 0.702128
177 GLC BGC BGC BGC 0.4 0.702128
178 CEX 0.4 0.702128
179 MAN BMA BMA BMA BMA BMA 0.4 0.702128
180 BGC GLC GLC GLC GLC 0.4 0.702128
181 MAN BMA BMA BMA BMA 0.4 0.702128
182 CE5 0.4 0.702128
183 CTT 0.4 0.702128
184 CEY 0.4 0.702128
185 GLC BGC GLC 0.4 0.702128
186 BGC GLC GLC 0.4 0.702128
187 GLC BGC BGC BGC BGC 0.4 0.702128
188 CE6 0.4 0.702128
189 MTT 0.4 0.702128
190 GLC GLC GLC GLC GLC 0.4 0.702128
191 BMA MAN BMA 0.4 0.702128
192 B4G 0.4 0.702128
193 GLA GAL GLC 0.4 0.702128
194 GAL GAL GAL 0.4 0.702128
195 GLC BGC BGC BGC BGC BGC 0.4 0.702128
196 BGC BGC GLC 0.4 0.702128
197 MLR 0.4 0.702128
198 CE8 0.4 0.702128
199 BMA BMA BMA BMA BMA BMA 0.4 0.702128
200 BGC BGC BGC BGC 0.4 0.702128
201 BGC GLC GLC GLC 0.4 0.702128
202 BGC BGC BGC 0.4 0.702128
203 BMA BMA BMA BMA BMA 0.4 0.702128
204 CTR 0.4 0.702128
205 MAN MAN BMA BMA BMA BMA 0.4 0.702128
206 GLC GAL GAL 0.4 0.702128
207 MT7 0.4 0.702128
208 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.702128
209 BGC GLC GLC GLC GLC GLC GLC 0.4 0.702128
210 CT3 0.4 0.702128
211 GLC BGC BGC 0.4 0.702128
212 MAN BMA BMA 0.4 0.702128
213 BGC BGC BGC GLC 0.4 0.702128
214 GLA GAL BGC 0.4 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M1U; Ligand: MBG A2G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4m1u.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4M1U; Ligand: A2G MBG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m1u.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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