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...
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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 473 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 355 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 272 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: 220
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 FUC GAL NAG GAL BGC 0.831461 1
5 BGC GAL NAG GAL 0.764706 0.978261
6 LAT NAG GAL 0.764706 0.978261
7 GAL NAG GAL BGC 0.764706 0.978261
8 GAL NGA GLA BGC GAL 0.730337 0.978261
9 BGC GLA GAL FUC 0.729412 0.73913
10 A2G GAL BGC FUC 0.72043 1
11 BGC GAL NAG GAL FUC FUC 0.704082 0.978723
12 GLC GAL NAG GAL FUC FUC 0.704082 0.978723
13 FUC BGC GAL NAG GAL 0.64 1
14 GLC GAL NAG GAL 0.634409 0.978261
15 NAG GAL BGC 0.626374 0.978261
16 FUC BGC GAL NAG 0.612245 1
17 NGA GLA GAL BGC 0.610526 0.978261
18 GLC FUC GAL FUC A2G 0.606061 0.978723
19 BGC FUC GAL FUC A2G 0.606061 0.978723
20 A2G GAL NAG FUC 0.584158 0.938776
21 GLA GAL BGC 0.564706 0.717391
22 GLA GAL GAL 0.564706 0.717391
23 GAL NAG GAL FUC 0.555556 1
24 GLA NAG GAL FUC 0.555556 1
25 FUC GAL GLC 0.544444 0.73913
26 BGC GAL FUC 0.544444 0.73913
27 LAT FUC 0.544444 0.73913
28 GLC GAL FUC 0.544444 0.73913
29 FUC LAT 0.544444 0.73913
30 NAG GAL FUC FUC A2G 0.542857 0.938776
31 FUC GAL NAG A2G FUC 0.542857 0.938776
32 BGC BGC BGC BGC BGC BGC BGC BGC 0.539326 0.717391
33 BGC BGC BGC BGC 0.539326 0.717391
34 NAG GAL GAL 0.537634 0.978261
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 NAG GAL FUC 0.515464 1
44 FUC BGC GAL 0.505495 0.73913
45 FUL GAL NAG 0.505155 1
46 DR2 0.505155 1
47 FUC GAL NAG 0.505155 1
48 NDG GAL FUC 0.505155 1
49 FUC GAL NDG 0.505155 1
50 NGA GAL BGC 0.5 0.978261
51 NAG GAL NAG 0.494949 0.958333
52 FUC NDG GAL 0.494845 1
53 FUC NAG GAL 0.494845 1
54 GAL NDG FUC 0.494845 1
55 GAL NAG FUC 0.494845 1
56 GLA MAN RAM TYV GLA MAN RAM TYV 0.491071 0.714286
57 GLA MAN RAM ABE GLA MAN RAM ABE 0.491071 0.714286
58 NGA GAL FUC 0.484848 1
59 FUC GAL A2G 0.484848 1
60 FUC GLA A2G 0.484848 1
61 FUC GL0 A2G 0.484848 1
62 A2G GAL FUC 0.484848 1
63 A2G GLA FUC 0.484848 1
64 MAG FUC GAL 0.479592 0.958333
65 GLA MAN RAM RAM ABE MAN GLA 0.478632 0.714286
66 GAL GAL FUC 0.478261 0.73913
67 FUC GLA GLA 0.478261 0.73913
68 GLA GAL FUC 0.478261 0.73913
69 GLA GLA FUC 0.478261 0.73913
70 FUC GAL GLA 0.478261 0.73913
71 NAG FUC 0.478261 0.956522
72 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.477064 0.958333
73 1GN ACY GAL ACY 1GN BGC GAL BGC 0.477064 0.958333
74 GLC GAL 0.47619 0.717391
75 LBT 0.47619 0.717391
76 LAT 0.47619 0.717391
77 BGC GAL 0.47619 0.717391
78 GLA GAL 0.47619 0.717391
79 MAB 0.47619 0.717391
80 BGC BMA 0.47619 0.717391
81 GLC BGC 0.47619 0.717391
82 BMA BMA 0.47619 0.717391
83 MAL 0.47619 0.717391
84 CBI 0.47619 0.717391
85 N9S 0.47619 0.717391
86 GAL GLC 0.47619 0.717391
87 CBK 0.47619 0.717391
88 B2G 0.47619 0.717391
89 GAL BGC 0.47619 0.717391
90 MAL MAL 0.47619 0.702128
91 GLA GLA 0.47619 0.717391
92 BGC GLC 0.47619 0.717391
93 BMA GAL 0.47619 0.717391
94 SIA GAL BGC NGA GAL 0.465116 0.884615
95 GAL NGA GAL BGC SIA 0.465116 0.884615
96 GAL NGA SIA GAL BGC 0.465116 0.884615
97 BGC GAL SIA NGA GAL 0.465116 0.884615
98 BGA 0.463636 0.836364
99 FUC NAG 0.462366 0.978261
100 FUC NDG GAL FUC 0.460784 0.978723
101 FUC GAL NAG FUC 0.460784 0.978723
102 FUC GAL NDG FUC 0.460784 0.978723
103 FUC NAG GAL FUC 0.460784 0.978723
104 BCW 0.460784 0.978723
105 GAL NAG FUC FUC 0.460784 0.978723
106 GAL NDG FUC FUC 0.460784 0.978723
107 BGB 0.460784 0.648148
108 BDZ 0.460784 0.978723
109 NLC 0.456522 0.978261
110 NDG GAL 0.456522 0.978261
111 GAL MGC 0.456522 0.978723
112 GAL NDG 0.456522 0.978261
113 GLC GLC GLC GLC GLC GLC GLC GLC 0.454545 0.717391
114 MT7 0.454545 0.717391
115 CEY 0.454545 0.717391
116 GLC GAL GAL 0.454545 0.717391
117 GLC BGC BGC 0.454545 0.717391
118 MAN MAN BMA BMA BMA BMA 0.454545 0.717391
119 BGC GLC GLC 0.454545 0.717391
120 MAN BMA BMA 0.454545 0.717391
121 GLC GLC GLC GLC GLC GLC GLC 0.454545 0.717391
122 BGC GLC GLC GLC GLC 0.454545 0.717391
123 MAN BMA BMA BMA BMA 0.454545 0.717391
124 GLC BGC GLC 0.454545 0.717391
125 CTT 0.454545 0.717391
126 DXI 0.454545 0.717391
127 BMA BMA BMA 0.454545 0.717391
128 GLC GLC GLC GLC GLC 0.454545 0.717391
129 GLC BGC BGC BGC BGC BGC 0.454545 0.717391
130 GLC GLC BGC 0.454545 0.717391
131 BMA BMA BMA BMA BMA 0.454545 0.717391
132 CEX 0.454545 0.717391
133 MLR 0.454545 0.717391
134 CT3 0.454545 0.717391
135 GLC GLC BGC GLC GLC GLC GLC 0.454545 0.717391
136 B4G 0.454545 0.717391
137 CTR 0.454545 0.717391
138 GAL GAL GAL 0.454545 0.717391
139 BMA MAN BMA 0.454545 0.717391
140 BGC GLC GLC GLC 0.454545 0.717391
141 BGC BGC BGC BGC BGC BGC 0.454545 0.717391
142 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.454545 0.717391
143 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.454545 0.717391
144 BMA BMA BMA BMA BMA BMA 0.454545 0.717391
145 CE8 0.454545 0.717391
146 MTT 0.454545 0.717391
147 BGC GLC GLC GLC GLC GLC GLC 0.454545 0.717391
148 GLC BGC BGC BGC BGC 0.454545 0.717391
149 GLA GAL GLC 0.454545 0.717391
150 CE5 0.454545 0.717391
151 CE6 0.454545 0.717391
152 BGC BGC BGC GLC 0.454545 0.717391
153 GLA MAN RAM TYV GLA MAN GLC RAM TYV 0.452991 0.714286
154 MAN BMA NAG NAG MAN NAG GAL GAL 0.452991 0.938776
155 NAG MAN GAL BMA NAG MAN NAG GAL 0.452991 0.938776
156 NAG MAN GAL BMA NDG MAN NAG GAL 0.452991 0.938776
157 NAG MAN MAN MAN NAG GAL NAG GAL 0.452991 0.938776
158 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.452174 0.978261
159 FUC GAL NAG A2G 0.45045 0.851852
160 FUC NAG GLA GAL 0.449541 0.978723
161 GLA MAN RAM ABE 0.448598 0.729167
162 FUC GAL MAG FUC 0.446602 0.958333
163 NAG MAN BMA NDG MAN NAG GAL 0.446281 0.938776
164 NAG NAG BMA MAN 0.445455 0.884615
165 SGA MAG FUC 0.444444 0.725806
166 ABD 0.443396 0.956522
167 M5G 0.442623 0.958333
168 GAL A2G 0.44086 0.978261
169 A2G GAL 0.44086 0.978261
170 GAL NGA 0.44086 0.978261
171 NAG BMA MAN MAN MAN MAN 0.436364 0.978261
172 SIA GAL NAG GAL GLC 0.43609 0.867925
173 SIA GAL NAG GAL BGC 0.43609 0.867925
174 BGC GAL NAG SIA GAL 0.43609 0.867925
175 MAN NAG GAL 0.435644 0.978261
176 GAL NAG MAN 0.435644 0.978261
177 BMA BMA BMA BMA BMA BMA MAN 0.434783 0.702128
178 MAN BMA BMA BMA BMA BMA 0.434783 0.702128
179 SIA GAL NGA GAL 0.432 0.884615
180 GAL NGA GAL SIA 0.432 0.884615
181 MAN MAN NAG MAN NAG 0.426087 0.958333
182 NAG MAN GAL MAN MAN NAG GAL 0.426087 0.958333
183 NAG NAG BMA MAN MAN 0.426087 0.958333
184 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.424 0.958333
185 MAN MAN MAN GLC 0.42268 0.717391
186 GLC BGC BGC BGC BGC BGC BGC 0.417582 0.717391
187 BGC BGC BGC BGC BGC 0.417582 0.717391
188 BGC BGC BGC 0.417582 0.717391
189 BGC BGC BGC ASO BGC BGC ASO 0.417582 0.717391
190 BGC BGC BGC GLC BGC BGC 0.417582 0.717391
191 GLC BGC BGC BGC 0.417582 0.717391
192 GLC ACI GLD GLC 0.414414 0.833333
193 GLC G6D ACI GLC 0.414414 0.833333
194 GLC G6D ADH GLC 0.414414 0.833333
195 GLC ACI G6D BGC 0.414414 0.833333
196 GAL GAL GLC EMB MEC 0.413793 0.736842
197 BGC GAL SIA SIA GAL NGA 0.413534 0.884615
198 GAL BGC GAL SIA NGA SIA 0.413534 0.884615
199 GLC ACI G6D GLC 0.412281 0.784314
200 GLC ACI GLD GAL 0.412281 0.784314
201 8VZ 0.410526 0.938776
202 AAO 0.410256 0.82
203 ARE 0.410256 0.82
204 GAL NGA A2G 0.41 0.938776
205 GAL A2G THR 0.409524 0.92
206 SIA SIA GAL NGA GAL 0.408759 0.867925
207 GAL TNR 0.407767 0.9
208 A2G SER GAL 0.407767 0.9
209 GAL SER A2G 0.407767 0.9
210 NGA SER GAL 0.407767 0.9
211 ACG 0.40678 0.82
212 GAL BGC NAG GAL 0.40566 0.978261
213 GLC AGL GLC HMC 0.405172 0.769231
214 BGC BGC GLC 0.404255 0.717391
215 NAG MAN MMA 0.403846 0.978723
216 GAL NAG 0.402062 0.978261
217 NGA GAL 0.402062 0.978261
218 NAG GAL 0.402062 0.978261
219 NAG BMA NAG MAN MAN NAG NAG 0.401639 0.938776
220 GLC GLC G6D ACI GLC GLC GLC 0.4 0.833333
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: 30
This union binding pocket(no: 1) in the query (biounit: 4b4q.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J6W CTP 0.01739 0.42335 None
2 4LAE 1VM 0.04071 0.42054 None
3 4LAE NAP 0.04071 0.42054 None
4 5XDT MB3 0.01698 0.4274 1.98676
5 1WUU ANP 0.00931 0.42774 2.64901
6 5JFL NAD 0.0214 0.41731 2.64901
7 4K49 HFQ 0.02942 0.41553 2.94118
8 1SQA UI1 0.02756 0.41602 3.31126
9 1T90 NAD 0.02608 0.41508 3.31126
10 2JFN GLU 0.01366 0.40355 3.31126
11 5EW9 5VC 0.04024 0.4418 3.97351
12 3UTU 1TS 0.02323 0.42004 4.63576
13 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.02532 0.4134 4.63576
14 1D9I 00P 0.02087 0.41255 4.63576
15 1PVN MZP 0.04609 0.40958 4.63576
16 4B0T ADP 0.01366 0.4222 5.29801
17 3HMO STU 0.01822 0.40381 5.29801
18 4I2D APC 0.03092 0.40064 5.29801
19 3Q9T FAY 0.0412 0.41046 5.96026
20 4A59 AMP 0.01945 0.40788 5.96026
21 2ZA5 2FF 0.03035 0.40398 6.62252
22 4I54 1C1 0.01155 0.43283 7.94702
23 4ZUL UN1 0.03311 0.41756 8.60927
24 1Q72 COC 0.02238 0.4137 9.27152
25 5W4W 9WG 0.002771 0.4644 9.93377
26 1XUJ BOZ 0.02602 0.43156 9.93377
27 4B1Y ATP 0.02608 0.40451 11.2583
28 5L2Z 70C 0.01853 0.42645 12.069
29 2XXP DSL 0.004058 0.48769 15.2318
30 5N2I NAP 0.003549 0.44761 17.8808
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