Receptor
PDB id Resolution Class Description Source Keywords
4B4R 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF F18 FIMBRIAL ADHESIN FEDF IN COMPLEX WITH BLOOD GROUP B TYPE 1 H EXASACCHARIDE ESCHERICHIA COLI K-12 CELL ADHESION FIMBRIAE BACTERIAL ADHESINS PROTEIN-CARBOHYINTERACTIONS ABH BLOOD GROUP BINDING
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
GLA GAL NAG FUC GAL GLC A:1162;
B:1162;
Valid;
Valid;
none;
none;
submit data
1015.91 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: GLA GAL NAG FUC GAL GLC; Similar ligands found: 204
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GAL NAG FUC GAL GLC 1 1
2 A2G GAL NAG FUC GAL GLC 0.880435 0.938776
3 GLC GAL NAG GAL FUC A2G 0.880435 0.938776
4 GAL GLC NAG GAL FUC 0.831461 1
5 FUC GAL NAG GAL BGC 0.831461 1
6 GLC NAG GAL GAL FUC 0.831461 1
7 GAL NAG GAL GLC 0.764706 0.978261
8 BGC GAL NAG GAL 0.764706 0.978261
9 GAL NGA GLA BGC GAL 0.730337 0.978261
10 BGC GLA GAL FUC 0.729412 0.73913
11 A2G GAL BGC FUC 0.72043 1
12 BGC GAL NAG GAL FUC FUC 0.704082 0.978723
13 GLC GAL NAG GAL FUC FUC 0.704082 0.978723
14 FUC BGC GAL NAG GAL 0.64 1
15 GLC GAL NAG GAL 0.634409 0.978261
16 LAT NAG GAL 0.634409 0.978261
17 NAG GAL BGC 0.626374 0.978261
18 FUC BGC GAL NAG 0.612245 1
19 NGA GLA GAL BGC 0.610526 0.978261
20 BGC FUC GAL FUC A2G 0.606061 0.978723
21 GLC FUC GAL FUC A2G 0.606061 0.978723
22 A2G GAL NAG FUC 0.584158 0.938776
23 FUC GAL NAG A2G 0.584158 0.938776
24 GLA GAL GAL 0.564706 0.717391
25 GAL NAG GAL FUC 0.555556 1
26 GLA NAG GAL FUC 0.555556 1
27 LAT FUC 0.544444 0.73913
28 8B7 0.544444 0.73913
29 BGC GAL FUC 0.544444 0.73913
30 FUC GAL GLC 0.544444 0.73913
31 GLC GAL FUC 0.544444 0.73913
32 NAG GAL FUC FUC A2G 0.542857 0.938776
33 FUC GAL NAG A2G FUC 0.542857 0.938776
34 BGC BGC BGC BGC BGC BGC BGC BGC 0.539326 0.717391
35 MAN BMA NAG 0.537634 0.978261
36 GLA GAL NAG 0.537634 0.978261
37 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.527778 0.92
38 NAG GAL GAL NAG 0.525253 0.958333
39 GAL NAG GAL NAG GAL NAG 0.525253 0.938776
40 NAG GAL GAL NAG GAL 0.525253 0.958333
41 FUC GAL NAG GAL FUC 0.519231 0.978723
42 DR3 0.515464 1
43 FUC BGC GAL 0.505495 0.73913
44 DR2 0.505155 1
45 FUC GAL NAG 0.505155 1
46 FUC GAL NDG 0.505155 1
47 NAG GAL FUC 0.505155 1
48 GAL NAG FUC 0.505155 1
49 FUL GAL NAG 0.505155 1
50 NDG GAL FUC 0.505155 1
51 NGA GAL BGC 0.5 0.978261
52 NAG GAL NAG 0.494949 0.958333
53 FUC NDG GAL 0.494845 1
54 GAL NDG FUC 0.494845 1
55 GAL NAG GAL BGC 0.490385 0.9375
56 A2G GAL FUC 0.484848 1
57 NGA GAL FUC 0.484848 1
58 FUC GLA A2G 0.484848 1
59 FUC GAL A2G 0.484848 1
60 A2G GLA FUC 0.484848 1
61 MAG FUC GAL 0.479592 0.958333
62 GLA MAN RAM RAM ABE MAN GLA 0.478632 0.714286
63 GLA GAL FUC 0.478261 0.73913
64 GAL GAL FUC 0.478261 0.73913
65 FUC GAL GLA 0.478261 0.73913
66 NAG FUC 0.478261 0.956522
67 GLA GLA FUC 0.478261 0.73913
68 FUC GLA GLA 0.478261 0.73913
69 1GN ACY GAL ACY 1GN BGC GAL BGC 0.477064 0.958333
70 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.477064 0.958333
71 GLA GLA 0.47619 0.717391
72 LBT 0.47619 0.717391
73 BGC GAL 0.47619 0.717391
74 GLC GAL 0.47619 0.717391
75 CBI 0.47619 0.717391
76 LAT 0.47619 0.717391
77 GLA GAL 0.47619 0.717391
78 N9S 0.47619 0.717391
79 BGC BMA 0.47619 0.717391
80 BMA GAL 0.47619 0.717391
81 B2G 0.47619 0.717391
82 MAB 0.47619 0.717391
83 CBK 0.47619 0.717391
84 MAL 0.47619 0.717391
85 GAL BGC 0.47619 0.717391
86 FUC C4W NAG BMA MAN 0.466102 0.884615
87 SIA GAL BGC NGA GAL 0.465116 0.884615
88 GAL NGA GAL BGC SIA 0.465116 0.884615
89 BGC GAL SIA NGA GAL 0.465116 0.884615
90 GAL NGA SIA GAL BGC 0.465116 0.884615
91 BGA 0.463636 0.836364
92 BGB 0.460784 0.648148
93 BCW 0.460784 0.978723
94 FUC GAL NDG FUC 0.460784 0.978723
95 FUC GAL NAG FUC 0.460784 0.978723
96 FUC NAG GAL FUC 0.460784 0.978723
97 FUC NDG GAL FUC 0.460784 0.978723
98 GAL NAG FUC FUC 0.460784 0.978723
99 BDZ 0.460784 0.978723
100 GAL NDG FUC FUC 0.460784 0.978723
101 GAL NGA A2G 0.459184 0.958333
102 GAL MGC 0.456522 0.978723
103 NLC 0.456522 0.978261
104 NDG GAL 0.456522 0.978261
105 GAL NDG 0.456522 0.978261
106 MAN MAN BMA BMA BMA BMA 0.454545 0.717391
107 MAN BMA BMA BMA BMA BMA 0.454545 0.717391
108 BGC GLC GLC 0.454545 0.717391
109 MT7 0.454545 0.717391
110 BGC BGC BGC BGC BGC 0.454545 0.717391
111 GLA GAL BGC 0.454545 0.717391
112 BMA MAN BMA 0.454545 0.717391
113 BMA BMA BMA BMA BMA 0.454545 0.717391
114 DXI 0.454545 0.717391
115 MAN BMA BMA BMA BMA 0.454545 0.717391
116 CE6 0.454545 0.717391
117 GLC BGC GLC 0.454545 0.717391
118 BGC BGC BGC BGC 0.454545 0.717391
119 GLC BGC BGC BGC BGC 0.454545 0.717391
120 MLR 0.454545 0.717391
121 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.454545 0.717391
122 GAL GAL GAL 0.454545 0.717391
123 GLC BGC BGC 0.454545 0.717391
124 CEX 0.454545 0.717391
125 CT3 0.454545 0.717391
126 GLC GAL GAL 0.454545 0.717391
127 CEY 0.454545 0.717391
128 B4G 0.454545 0.717391
129 GLC BGC BGC BGC BGC BGC 0.454545 0.717391
130 GLC BGC BGC BGC 0.454545 0.717391
131 BGC BGC BGC GLC 0.454545 0.717391
132 BGC BGC BGC 0.454545 0.717391
133 BGC BGC GLC 0.454545 0.717391
134 GLC GLC BGC 0.454545 0.717391
135 CTT 0.454545 0.717391
136 GLA GAL GLC 0.454545 0.717391
137 BGC GLC GLC GLC 0.454545 0.717391
138 MTT 0.454545 0.717391
139 CE8 0.454545 0.717391
140 BGC GLC GLC GLC GLC 0.454545 0.717391
141 BMA BMA BMA 0.454545 0.717391
142 BMA BMA BMA BMA BMA BMA 0.454545 0.717391
143 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.454545 0.717391
144 CTR 0.454545 0.717391
145 BGC GLC GLC GLC GLC GLC GLC 0.454545 0.717391
146 CE5 0.454545 0.717391
147 MAN BMA BMA 0.454545 0.717391
148 GLC GLC GLC GLC GLC 0.454545 0.717391
149 BGC BGC BGC BGC BGC BGC 0.454545 0.717391
150 MAN BMA NAG NAG MAN NAG GAL GAL 0.452991 0.938776
151 NAG MAN MAN MAN NAG GAL NAG GAL 0.452991 0.938776
152 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.452174 0.978261
153 FUC NAG GLA GAL 0.449541 0.978723
154 GLA MAN RAM ABE 0.448598 0.729167
155 NAG MAN BMA NDG MAN NAG GAL 0.446281 0.938776
156 NAG NAG BMA MAN 0.445455 0.884615
157 ABD 0.443396 0.956522
158 NAG NAG BMA MAN MAN NAG GAL NAG 0.442623 0.938776
159 M5G 0.442623 0.958333
160 FUC NAG GAL 0.441176 0.92
161 A2G GAL 0.44086 0.978261
162 GAL NGA 0.44086 0.978261
163 GAL A2G 0.44086 0.978261
164 BGC GAL NAG SIA GAL 0.43609 0.867925
165 SIA GAL NAG GAL BGC 0.43609 0.867925
166 SIA GAL NAG GAL GLC 0.43609 0.867925
167 GAL NAG MAN 0.435644 0.978261
168 FUC NAG 0.428571 0.9
169 GLC G6D ADH GLC 0.427273 0.82
170 GLC ACI G6D BGC 0.427273 0.82
171 GLC ACI GLD GLC 0.427273 0.82
172 GLC G6D ACI GLC 0.427273 0.82
173 NAG NAG BMA MAN MAN 0.426087 0.958333
174 NAG BMA MAN MAN MAN MAN 0.424779 0.978261
175 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.424 0.958333
176 MAN MAN MAN GLC 0.42268 0.717391
177 NAG MAN BMA MAN NAG GAL 0.420168 0.958333
178 NAG NAG FUL BMA MAN MAN NAG GAL 0.419847 0.867925
179 GAL A2G MBN 0.419048 0.9375
180 GLC BGC BGC BGC BGC BGC BGC 0.417582 0.717391
181 BGC BGC BGC GLC BGC BGC 0.417582 0.717391
182 SGA MAG FUC 0.414414 0.692308
183 BGC GAL SIA NGA GAL SIA 0.413534 0.884615
184 BGC GAL SIA SIA GAL NGA 0.413534 0.884615
185 GLC GLC G6D ACI GLC GLC GLC 0.412281 0.82
186 8VZ 0.410526 0.938776
187 ARE 0.410256 0.82
188 AAO 0.410256 0.82
189 SIA SIA GAL NGA GAL 0.408759 0.867925
190 NAG MAN BMA 0.407767 0.978261
191 FUC C4W NAG BMA MAN MAN NAG 0.407407 0.884615
192 ACG 0.40678 0.82
193 GAL BGC NAG GAL 0.40566 0.978261
194 GAL TNR 0.403846 0.865385
195 NAG MAN MMA 0.403846 0.978723
196 GAL SER A2G 0.403846 0.865385
197 NGA SER GAL 0.403846 0.865385
198 A2G SER GAL 0.403846 0.865385
199 GAL NAG 0.402062 0.978261
200 NAG GAL 0.402062 0.978261
201 FUC C4W NAG BMA 0.401709 0.884615
202 NAG BMA NAG MAN MAN NAG NAG 0.401639 0.938776
203 GLC ACI GLD GAL 0.4 0.788462
204 GLC ACI G6D GLC 0.4 0.788462
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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