Receptor
PDB id Resolution Class Description Source Keywords
4B4Q 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF F18 FIMBRIAL ADHES IN COMPLEX WITH BLOOD GROUP A TYPE 1 HEXASACCHARIDE ESCHERICHIA COLI K-12 CELL ADHESION BACTERIAL ADHESINS PROTEIN-CARBOHYDRATE INTERACTIONS ABH BLOOD GROUP BINDING STEC ETEC SPR MST
Ref.: STRUCTURAL INSIGHT IN HISTO-BLOOD GROUP BINDING BY FIMBRIAL ADHESIN FEDF. MOL.MICROBIOL. V. 86 82 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G GAL NAG FUC GAL GLC A:1162;
B:1162;
Valid;
Valid;
none;
none;
Kd = 35.3 uM
1056.97 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B4Q 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF F18 FIMBRIAL ADHES IN COMPLEX WITH BLOOD GROUP A TYPE 1 HEXASACCHARIDE ESCHERICHIA COLI K-12 CELL ADHESION BACTERIAL ADHESINS PROTEIN-CARBOHYDRATE INTERACTIONS ABH BLOOD GROUP BINDING STEC ETEC SPR MST
Ref.: STRUCTURAL INSIGHT IN HISTO-BLOOD GROUP BINDING BY FIMBRIAL ADHESIN FEDF. MOL.MICROBIOL. V. 86 82 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4B4Q Kd = 35.3 uM A2G GAL NAG FUC GAL GLC n/a n/a
2 4B4R - GLA GAL NAG FUC GAL GLC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4B4Q Kd = 35.3 uM A2G GAL NAG FUC GAL GLC n/a n/a
2 4B4R - GLA GAL NAG FUC GAL GLC n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4B4Q Kd = 35.3 uM A2G GAL NAG FUC GAL GLC n/a n/a
2 4B4R - GLA GAL NAG FUC GAL GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G GAL NAG FUC GAL GLC; Similar ligands found: 208
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G GAL NAG FUC GAL GLC 1 1
2 GLC GAL NAG GAL FUC A2G 1 1
3 GLA GAL NAG FUC GAL GLC 0.880435 0.938776
4 A2G GAL BGC FUC 0.833333 0.938776
5 FUC GAL NAG GAL BGC 0.787234 0.938776
6 GAL GLC NAG GAL FUC 0.787234 0.938776
7 GLC NAG GAL GAL FUC 0.787234 0.938776
8 NAG GAL BGC 0.719101 0.918367
9 NGA GLA GAL BGC 0.698925 0.918367
10 GLC FUC GAL FUC A2G 0.690722 0.959184
11 BGC FUC GAL FUC A2G 0.690722 0.959184
12 GAL NAG GAL GLC 0.684783 0.918367
13 BGC GAL NAG GAL 0.684783 0.918367
14 A2G GAL NAG FUC 0.683673 1
15 FUC GAL NAG A2G 0.683673 1
16 FUC BGC GAL NAG 0.680412 0.938776
17 GLC GAL NAG GAL FUC FUC 0.669903 0.959184
18 BGC GAL NAG GAL FUC FUC 0.669903 0.959184
19 GAL NGA GLA BGC GAL 0.65625 0.918367
20 FUC GAL NAG A2G FUC 0.637255 1
21 NAG GAL FUC FUC A2G 0.637255 1
22 BGC GLA GAL FUC 0.634409 0.693878
23 LAT NAG GAL 0.618557 0.918367
24 GLC GAL NAG GAL 0.618557 0.918367
25 FUC BGC GAL NAG GAL 0.609524 0.938776
26 NGA GAL BGC 0.585106 0.918367
27 NGA GAL FUC 0.583333 0.938776
28 FUC GAL A2G 0.583333 0.938776
29 FUC GLA A2G 0.583333 0.938776
30 A2G GAL FUC 0.583333 0.938776
31 A2G GLA FUC 0.583333 0.938776
32 NAG GAL NAG 0.57732 0.979592
33 BGA 0.551402 0.824561
34 GAL NGA A2G 0.541667 0.979592
35 LAT FUC 0.515789 0.693878
36 BGC GAL FUC 0.515789 0.693878
37 FUC GAL GLC 0.515789 0.693878
38 8B7 0.515789 0.693878
39 GLC GAL FUC 0.515789 0.693878
40 GAL NAG GAL NAG GAL NAG 0.514563 1
41 NAG GAL GAL NAG GAL 0.514563 0.979592
42 NAG GAL GAL NAG 0.514563 0.979592
43 GLA NAG GAL FUC 0.5 0.938776
44 GAL NAG GAL FUC 0.5 0.938776
45 GLA GAL GAL 0.5 0.673469
46 FUC GAL NAG GAL FUC 0.495413 0.959184
47 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.491228 0.98
48 DR3 0.490196 0.938776
49 NAG MAN BMA NDG MAN NAG GAL 0.487603 1
50 NAG MAN BMA 0.485149 0.918367
51 NAG GAL 0.484211 0.918367
52 GAL NAG 0.484211 0.918367
53 M5G 0.483607 0.979592
54 NAG NAG BMA MAN MAN NAG GAL NAG 0.483607 1
55 GAL NAG GAL BGC 0.481481 0.882353
56 FUC GAL NDG 0.480392 0.938776
57 NAG MAN MMA 0.480392 0.92
58 NDG GAL FUC 0.480392 0.938776
59 FUC GAL NAG 0.480392 0.938776
60 GAL NAG FUC 0.480392 0.938776
61 FUL GAL NAG 0.480392 0.938776
62 NAG GAL FUC 0.480392 0.938776
63 DR2 0.480392 0.938776
64 GLA GAL NAG 0.48 0.918367
65 MAN BMA NAG 0.48 0.918367
66 NAG MBG 0.479167 0.92
67 BGC BGC BGC BGC BGC BGC BGC BGC 0.479167 0.673469
68 NAG BMA NAG MAN MAN NAG NAG 0.466667 1
69 NAG MAN BMA MAN NAG GAL 0.462185 0.979592
70 FUC C4W NAG BMA MAN 0.459016 0.942308
71 NAG FUC 0.453608 0.897959
72 NAG BDP NAG BDP NAG BDP NAG 0.451327 0.98
73 FUC C4W NAG BMA MAN MAN NAG NAG 0.451128 0.942308
74 NDG NAG 0.44898 0.979592
75 NAG A2G 0.44898 0.979592
76 NAG NGA 0.44898 0.979592
77 CBS CBS 0.44898 0.979592
78 CBS 0.44898 0.979592
79 NAG GDL 0.44898 0.979592
80 GLA MAN RAM RAM ABE MAN GLA 0.447154 0.705882
81 MAN BMA NAG NAG MAN NAG GAL GAL 0.446281 1
82 NAG MAN MAN MAN NAG GAL NAG GAL 0.446281 1
83 FUC C4W NAG BMA MAN MAN NAG 0.444444 0.942308
84 A2G MBG 0.444444 0.92
85 MBG A2G 0.444444 0.92
86 GAL NDG FUC 0.442308 0.938776
87 FUC NDG GAL 0.442308 0.938776
88 SIA GAL NAG GAL GLC 0.441176 0.924528
89 BGC GAL NAG SIA GAL 0.441176 0.924528
90 SIA GAL NAG GAL BGC 0.441176 0.924528
91 FUC GAL NAG FUC 0.439252 0.959184
92 FUC NAG GAL FUC 0.439252 0.959184
93 BCW 0.439252 0.959184
94 GAL NDG FUC FUC 0.439252 0.959184
95 BDZ 0.439252 0.959184
96 GAL NAG FUC FUC 0.439252 0.959184
97 FUC GAL NDG FUC 0.439252 0.959184
98 FUC NDG GAL FUC 0.439252 0.959184
99 NAG NAG BMA MAN 0.438596 0.90566
100 FUC BGC GAL 0.434343 0.693878
101 NAG NAG NAG NAG NAG NAG NAG NAG 0.431373 1
102 NAG NAG NDG 0.431373 1
103 NDG NAG NAG NAG 0.431373 1
104 NAG NAG NAG NDG 0.431373 1
105 NAG NAG NDG NAG 0.431373 1
106 NAG NAG NAG NAG NAG 0.431373 1
107 NAG NAG NAG NAG NAG NAG 0.431373 1
108 CTO 0.431373 1
109 NDG NAG NAG 0.431373 1
110 NDG NAG NAG NDG 0.431373 1
111 NAG NAG NAG NAG NDG 0.431373 1
112 1GN ACY GAL ACY 1GN BGC GAL BGC 0.431034 0.979592
113 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.431034 0.979592
114 MAG FUC GAL 0.428571 0.94
115 GAL NAG MAN 0.428571 0.918367
116 GAL NGA SIA GAL BGC 0.426471 0.942308
117 BGC GAL SIA NGA GAL 0.426471 0.942308
118 GAL NGA GAL BGC SIA 0.426471 0.942308
119 SIA GAL BGC NGA GAL 0.426471 0.942308
120 NAG MAN MAN 0.425926 0.918367
121 NAG MAN MAN MAN NAG 0.424779 0.979592
122 FUC GAL GLA 0.424242 0.693878
123 GLA GLA FUC 0.424242 0.693878
124 GAL GAL FUC 0.424242 0.693878
125 GLA GAL FUC 0.424242 0.693878
126 FUC GLA GLA 0.424242 0.693878
127 GAL BGC SIA NGA 0.421053 0.942308
128 SIA GAL BGC NGA 0.421053 0.942308
129 BGC GAL SIA NGA 0.421053 0.942308
130 NAG NAG BMA MAN MAN 0.420168 0.979592
131 NAG NAG BMA MAN MAN NAG NAG 0.418605 0.924528
132 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.418605 0.979592
133 GAL BGC 0.417582 0.673469
134 BGC GAL 0.417582 0.673469
135 B2G 0.417582 0.673469
136 GLA GLA 0.417582 0.673469
137 MAB 0.417582 0.673469
138 BMA GAL 0.417582 0.673469
139 CBK 0.417582 0.673469
140 GLC GAL 0.417582 0.673469
141 N9S 0.417582 0.673469
142 MAL 0.417582 0.673469
143 GLA GAL 0.417582 0.673469
144 BGC BMA 0.417582 0.673469
145 LBT 0.417582 0.673469
146 LAT 0.417582 0.673469
147 CBI 0.417582 0.673469
148 MAN MAN NAG 0.416667 0.882353
149 GLA MAN RAM ABE 0.415929 0.686275
150 NAG NAG FUL BMA MAN MAN NAG GAL 0.414815 0.924528
151 ABD 0.410714 0.897959
152 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409836 0.918367
153 FUC NAG 0.407767 0.849057
154 FUC NAG GLA GAL 0.405172 0.92
155 NDG GAL 0.40404 0.918367
156 GAL NDG 0.40404 0.918367
157 GAL MGC 0.40404 0.92
158 NLC 0.40404 0.918367
159 BMA Z4Y NAG 0.403509 0.9
160 ACG 0.401639 0.807692
161 CTR 0.4 0.673469
162 GLC GAL GAL 0.4 0.673469
163 BGC BGC BGC BGC BGC 0.4 0.673469
164 MTT 0.4 0.673469
165 MAN BMA BMA 0.4 0.673469
166 BMA BMA BMA 0.4 0.673469
167 CE6 0.4 0.673469
168 GLC GLC GLC GLC GLC 0.4 0.673469
169 BGC GLC GLC GLC GLC GLC GLC 0.4 0.673469
170 MT7 0.4 0.673469
171 SIA GAL SIA GLC NGA 0.4 0.924528
172 GLA GAL BGC 0.4 0.673469
173 BMA MAN BMA 0.4 0.673469
174 BGB 0.4 0.614035
175 CE5 0.4 0.673469
176 CEX 0.4 0.673469
177 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.673469
178 GLC BGC BGC BGC BGC BGC 0.4 0.673469
179 GLC BGC BGC BGC 0.4 0.673469
180 B4G 0.4 0.673469
181 BGC BGC BGC BGC 0.4 0.673469
182 GLC BGC BGC 0.4 0.673469
183 CEY 0.4 0.673469
184 GLA GAL GLC 0.4 0.673469
185 CT3 0.4 0.673469
186 BGC GLC GLC GLC 0.4 0.673469
187 BGC BGC BGC BGC BGC BGC 0.4 0.673469
188 GAL GAL GAL 0.4 0.673469
189 CE8 0.4 0.673469
190 BGC GLC GLC GLC GLC 0.4 0.673469
191 MAN BMA BMA BMA BMA BMA 0.4 0.673469
192 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.673469
193 GLC BGC GLC 0.4 0.673469
194 DXI 0.4 0.673469
195 BGC BGC BGC GLC 0.4 0.673469
196 BGC GLC GLC 0.4 0.673469
197 MAN MAN BMA BMA BMA BMA 0.4 0.673469
198 BGC BGC BGC 0.4 0.673469
199 BGC BGC GLC 0.4 0.673469
200 GLC BGC BGC BGC BGC 0.4 0.673469
201 BMA BMA BMA BMA BMA BMA 0.4 0.673469
202 MLR 0.4 0.673469
203 BMA BMA BMA BMA BMA 0.4 0.673469
204 MAN BMA BMA BMA BMA 0.4 0.673469
205 CTT 0.4 0.673469
206 GLC GLC BGC 0.4 0.673469
207 WZ5 0.4 0.92
208 SIA GAL SIA BGC NGA 0.4 0.924528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B4Q; Ligand: A2G GAL NAG FUC GAL GLC; 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: 4b4q.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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