Receptor
PDB id Resolution Class Description Source Keywords
5LNE 2.2 Å NON-ENZYME: OTHER E. COLI F9 PILUS ADHESIN FMLH BOUND TO THE THOMSEN-FRIEDENRE ANTIGEN ESCHERICHIA COLI FIMBRIAL ADHESIN LECTIN O-GLYCAN CELL ADHESION
Ref.: INFLAMMATION-INDUCED ADHESIN-RECEPTOR INTERACTION P FITNESS ADVANTAGE TO UROPATHOGENIC E. COLI DURING C INFECTION. CELL HOST MICROBE V. 20 482 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G GAL A:201;
B:201;
Valid;
Valid;
none;
none;
Kd = 17.43 uM
383.35 n/a O=C(N...
NI B:203;
Invalid;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LNE 2.2 Å NON-ENZYME: OTHER E. COLI F9 PILUS ADHESIN FMLH BOUND TO THE THOMSEN-FRIEDENRE ANTIGEN ESCHERICHIA COLI FIMBRIAL ADHESIN LECTIN O-GLYCAN CELL ADHESION
Ref.: INFLAMMATION-INDUCED ADHESIN-RECEPTOR INTERACTION P FITNESS ADVANTAGE TO UROPATHOGENIC E. COLI DURING C INFECTION. CELL HOST MICROBE V. 20 482 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5LNE Kd = 17.43 uM A2G GAL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5LNE Kd = 17.43 uM A2G GAL n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4AVI Kd = 23.6 nM XNS C16 H30 O8 COC(=O)CCC....
2 4ATT Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
3 3ZL1 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
4 4BUQ Kd = 7.3 nM KGM C13 H26 O6 CCCCCCCO[C....
5 5ABZ - Z47 C19 H24 O5 c1ccc2c(c1....
6 4AV4 Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
7 5AAP - VNY C21 H24 O5 C/C(=C[C@@....
8 1UWF Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
9 4AVK Kd = 94.3 nM FVQ C14 H17 N O6 c1cc(cnc1)....
10 4AV0 Kd = 104.6 nM HNV C16 H20 O7 COc1ccc(cc....
11 4CSS Kd = 3.5 nM CWX C19 H23 N O8 S CNS(=O)(=O....
12 4LOV Kd = 17.1 nM KGM C13 H26 O6 CCCCCCCO[C....
13 4AUY Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
14 5FS5 Kd = 206.4 nM KGM C13 H26 O6 CCCCCCCO[C....
15 5FWR Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
16 4X5P Kd = 6.2 nM 3XJ C20 H20 Cl N O9 c1cc(ccc1C....
17 4AVH Kd = 59.5 nM FK9 C12 H24 O6 S CCCSCCCO[C....
18 4XO8 Kd = 1.1 nM KGM C13 H26 O6 CCCCCCCO[C....
19 4X5R Kd = 14 nM 3XO C21 H26 Cl N3 O8 CN1CCN(CC1....
20 5AAL - 8L8 C21 H24 O5 c1ccc(cc1)....
21 4AV5 Kd = 61 nM FYZ C21 H22 O6 c1ccc(cc1)....
22 2VCO Kd = 20 nM MAN MAN NAG MAN NAG n/a n/a
23 4X5Q - 3XN C20 H20 N2 O8 c1cc(ccc1n....
24 5F2F - 5U7 C23 H28 N2 O8 Cc1cc(ccc1....
25 4CST Kd = 1.3 nM CWK C19 H18 Cl N O6 c1cc(ccc1C....
26 3ZL2 - BWG C11 H16 N2 O6 S CC(=O)c1cn....
27 1TR7 Kd = 0.15 uM DEG C10 H20 O6 CCCCO[C@@H....
28 4AVJ Kd = 36.5 nM J73 C17 H23 N3 O7 c1cc(ccc1C....
29 4AUJ Kd = 18.3 nM HNW C15 H18 O7 c1cc(ccc1C....
30 4X50 Kd = 17.7 nM 3X8 C18 H20 O6 c1ccc(cc1)....
31 4XOC Kd = 3 nM KGM C13 H26 O6 CCCCCCCO[C....
32 5LNE Kd = 17.43 uM A2G GAL n/a n/a
33 5AB1 ic50 = 3.8 uM BCD TA5 HP6 MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G GAL; Similar ligands found: 292
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G GAL 1 1
2 GAL NGA 1 1
3 GAL A2G 1 1
4 GAL NGA A2G 0.877193 0.918367
5 FUC NAG 0.728814 0.956522
6 NAG A2G 0.716667 0.9375
7 NAG NGA 0.716667 0.9375
8 NAG BDP 0.68254 0.916667
9 GAL MGC 0.666667 0.957447
10 NAG GAL FUC 0.661765 0.978261
11 DR3 0.661765 0.978261
12 NDG GAL 0.639344 1
13 GAL NDG 0.639344 1
14 NLC 0.639344 1
15 1GN ACY GAL ACY 1GN BGC GAL BGC 0.628205 0.9375
16 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.628205 0.9375
17 GC4 NAG 0.617647 0.916667
18 GAL NAG FUC 0.608696 0.978261
19 FUC NDG GAL 0.608696 0.978261
20 FUC NAG GAL 0.608696 0.978261
21 GAL NDG FUC 0.608696 0.978261
22 UCD 0.585714 0.897959
23 NAG GCU NAG GCU NAG GCU 5AX 0.582278 0.9
24 NAG BDP NAG BDP NAG BDP NAG 0.582278 0.9
25 NAG GAL GAL 0.57971 1
26 GLA GAL NAG 0.57971 1
27 MAN BMA NAG 0.57971 1
28 NGA GCD 0.577465 0.88
29 GCD NGA 0.577465 0.88
30 NAG GAD 0.577465 0.88
31 GAD NDG 0.577465 0.88
32 GAL NAG GAL BGC 0.567568 1
33 LAT NAG GAL 0.567568 1
34 BGC GAL NAG GAL 0.567568 1
35 A2G SER GAL 0.56338 0.918367
36 GAL SER A2G 0.56338 0.918367
37 GAL TNR 0.56338 0.918367
38 NGA SER GAL 0.56338 0.918367
39 8VZ 0.5625 0.918367
40 GAL A2G THR 0.540541 0.9
41 AMU 0.539683 0.87234
42 GAL NGA GLA BGC GAL 0.538462 1
43 NAG BMA 0.537313 0.897959
44 GAL A2G MBN 0.533333 0.9375
45 LB2 0.525424 0.733333
46 M3M 0.525424 0.733333
47 MAN GLC 0.525424 0.733333
48 MAN NAG GAL 0.520548 1
49 GAL NAG MAN 0.520548 1
50 GAL NAG GAL NAG GAL NAG 0.519481 0.918367
51 NAG GAL GAL NAG GAL 0.519481 0.9375
52 NAG GAL GAL NAG 0.519481 0.9375
53 LOG GAL 0.514286 0.803571
54 GAL LOG 0.514286 0.803571
55 GAL BGC NAG GAL 0.513158 1
56 NPO A2G GAL 0.512821 0.714286
57 GAL A2G NPO 0.512821 0.714286
58 2M4 0.508475 0.733333
59 MAN MAN 0.508475 0.733333
60 BGC BGC 0.508475 0.733333
61 MAG FUC GAL 0.5 0.9375
62 GLA NAG GAL FUC 0.5 0.978261
63 GAL NOK 0.5 0.814815
64 NOK GAL 0.5 0.814815
65 GAL NAG 0.5 1
66 NAG GAL 0.5 1
67 GAL NAG GAL FUC 0.5 0.978261
68 NGA GAL 0.5 1
69 NAG BDP NAG BDP 0.494382 0.849057
70 CG3 A2G GAL 0.493827 0.703125
71 GLC GAL NAG GAL 0.493671 1
72 BDZ 0.493506 0.957447
73 FUC NDG GAL FUC 0.493506 0.957447
74 FUC GAL NDG FUC 0.493506 0.957447
75 FUC NAG GAL FUC 0.493506 0.957447
76 BCW 0.493506 0.957447
77 GAL NAG FUC FUC 0.493506 0.957447
78 GAL NDG FUC FUC 0.493506 0.957447
79 FUC GAL NAG FUC 0.493506 0.957447
80 GAL NAG GAL 0.493506 0.957447
81 HSQ 0.491228 0.888889
82 BM3 0.491228 0.888889
83 A2G 0.491228 0.888889
84 NAG 0.491228 0.888889
85 NGA 0.491228 0.888889
86 NDG 0.491228 0.888889
87 GLC BGC BGC BGC 0.484375 0.733333
88 GLC BGC BGC BGC BGC BGC BGC 0.484375 0.733333
89 BGC BGC BGC GLC BGC BGC 0.484375 0.733333
90 BGC BGC BGC 0.484375 0.733333
91 BGC BGC BGC BGC BGC 0.484375 0.733333
92 BGC BGC BGC ASO BGC BGC ASO 0.484375 0.733333
93 NGA GAL SIA 0.478261 0.865385
94 GAL GAL FUC 0.478261 0.755556
95 GLA GLA FUC 0.478261 0.755556
96 FUC GLA GLA 0.478261 0.755556
97 GLA GAL FUC 0.478261 0.755556
98 SIA GAL A2G 0.478261 0.865385
99 FUC GAL GLA 0.478261 0.755556
100 NAG BMA MAN MAN MAN MAN 0.47619 1
101 GAL GLC 0.47541 0.733333
102 GLC GAL 0.47541 0.733333
103 BGC GLC 0.47541 0.733333
104 N9S 0.47541 0.733333
105 GLA GAL 0.47541 0.733333
106 MAB 0.47541 0.733333
107 GAL BGC 0.47541 0.733333
108 B2G 0.47541 0.733333
109 BMA GAL 0.47541 0.733333
110 CBI 0.47541 0.733333
111 BGC GAL 0.47541 0.733333
112 GLA GLA 0.47541 0.733333
113 BMA BMA 0.47541 0.733333
114 GLC BGC 0.47541 0.733333
115 LAT 0.47541 0.733333
116 MAL 0.47541 0.733333
117 LBT 0.47541 0.733333
118 BGC BMA 0.47541 0.733333
119 MAL MAL 0.47541 0.717391
120 CBK 0.47541 0.733333
121 G6S NAG 0.473684 0.762712
122 NAG BDP NAG BDP NAG BDP 0.473118 0.865385
123 TRE 0.471698 0.733333
124 CBS 0.471429 0.9375
125 NAG GDL 0.471429 0.9375
126 NAG NDG 0.471429 0.9375
127 CBS CBS 0.471429 0.9375
128 GAL FUC 0.46875 0.733333
129 BMA BMA MAN 0.46875 0.717391
130 NAG NAG BMA 0.468354 0.865385
131 NAG NDG BMA 0.468354 0.865385
132 FUC GLA A2G 0.467532 0.978261
133 FUC GAL A2G 0.467532 0.978261
134 A2G GLA FUC 0.467532 0.978261
135 A2G GAL FUC 0.467532 0.978261
136 FUC GL0 A2G 0.467532 0.978261
137 NGA GAL FUC 0.467532 0.978261
138 NGA GAL BGC 0.466667 1
139 MAN NAG 0.463768 1
140 BGC BGC GLC 0.462687 0.733333
141 CGC 0.462687 0.733333
142 NAG GAL BGC 0.461538 1
143 NAG GAL NAG 0.461538 0.9375
144 GAL MBG 0.460317 0.73913
145 MDM 0.460317 0.73913
146 M13 0.460317 0.73913
147 GLA MBG 0.459016 0.73913
148 NAG FUC 0.457143 0.934783
149 BMA MAN MAN 0.455882 0.733333
150 FUL GAL NAG 0.454545 0.978261
151 NDG GAL FUC 0.454545 0.978261
152 FUC GAL NDG 0.454545 0.978261
153 DR2 0.454545 0.978261
154 FUC GAL NAG 0.454545 0.978261
155 MAG 0.451613 0.893617
156 2F8 0.451613 0.893617
157 NGA GLA GAL BGC 0.451219 1
158 FUC BGC GAL 0.450704 0.755556
159 NAG AMU 0.45 0.9
160 NAG MUB 0.45 0.9
161 BMA MAN BMA 0.446154 0.733333
162 GLC BGC BGC BGC BGC 0.446154 0.733333
163 GLC GLC BGC GLC GLC GLC GLC 0.446154 0.733333
164 GLA GAL GLC 0.446154 0.733333
165 GLC BGC BGC 0.446154 0.733333
166 MT7 0.446154 0.733333
167 GLC GLC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
168 BGC GLC GLC 0.446154 0.733333
169 BGC BGC BGC GLC 0.446154 0.733333
170 MAN BMA BMA BMA BMA 0.446154 0.733333
171 BGC GLC GLC GLC 0.446154 0.733333
172 GLC BGC GLC 0.446154 0.733333
173 CE5 0.446154 0.733333
174 BMA BMA BMA BMA BMA BMA 0.446154 0.733333
175 U63 0.446154 0.673469
176 CE8 0.446154 0.733333
177 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
178 GLC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
179 BMA BMA BMA 0.446154 0.733333
180 BGC BGC BGC BGC BGC BGC 0.446154 0.733333
181 GLC GAL GAL 0.446154 0.733333
182 CE6 0.446154 0.733333
183 BGC GLC GLC GLC GLC 0.446154 0.733333
184 CEY 0.446154 0.733333
185 MAN MAN BMA BMA BMA BMA 0.446154 0.733333
186 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.446154 0.733333
187 GLC GLC GLC GLC GLC 0.446154 0.733333
188 MLR 0.446154 0.733333
189 BGC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
190 CTR 0.446154 0.733333
191 CEX 0.446154 0.733333
192 GAL GAL GAL 0.446154 0.733333
193 CTT 0.446154 0.733333
194 GLC GLC BGC 0.446154 0.733333
195 B4G 0.446154 0.733333
196 MTT 0.446154 0.733333
197 CT3 0.446154 0.733333
198 MAN BMA BMA 0.446154 0.733333
199 DXI 0.446154 0.733333
200 GLC BGC BGC BGC BGC BGC 0.446154 0.733333
201 BMA BMA BMA BMA BMA 0.446154 0.733333
202 NAG NAG NAG NAG NAG NAG NAG NAG 0.445946 0.918367
203 NAG NAG NAG NAG 0.445946 0.918367
204 NDG NAG NAG NAG 0.445946 0.918367
205 NAG NAG NAG NAG NAG 0.445946 0.918367
206 NDG NAG NAG 0.445946 0.918367
207 NAG NAG NAG NDG 0.445946 0.918367
208 NAG NAG NAG 0.445946 0.918367
209 NAG NAG NDG 0.445946 0.918367
210 NDG NAG NAG NDG 0.445946 0.918367
211 CTO 0.445946 0.918367
212 NDG NAG NAG NDG NAG 0.445946 0.918367
213 NAG NAG NAG NAG NDG NAG 0.445946 0.918367
214 NAG NAG NAG NAG NAG NAG 0.445946 0.918367
215 NAG NAG NAG NAG NDG 0.445946 0.918367
216 MAN MAN NAG MAN NAG 0.444444 0.9375
217 NAG NAG BMA MAN MAN 0.444444 0.9375
218 GLA GAL NAG FUC GAL GLC 0.44086 0.978261
219 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.43956 0.9
220 GLA EGA 0.439394 0.73913
221 NOY BGC 0.439394 0.854167
222 NDG NAG 0.438356 0.918367
223 FUC GAL NAG A2G FUC 0.438202 0.918367
224 NAG GAL FUC FUC A2G 0.438202 0.918367
225 GAL GC2 0.4375 0.6875
226 DR5 0.4375 0.73913
227 T6P 0.4375 0.6
228 MMA MAN 0.4375 0.73913
229 NAG NAG BMA MAN 0.436782 0.865385
230 LAT GLA 0.435484 0.733333
231 GLA GAL BGC 0.434783 0.733333
232 GLA GAL GAL 0.434783 0.733333
233 FUC GAL NAG GAL BGC 0.433333 0.978261
234 MAN MAN BMA 0.432836 0.733333
235 RAM GLC GAL NAG NAG GLC 0.431193 0.865385
236 BMA MAN 0.430769 0.680851
237 NAG MBG 0.430556 0.957447
238 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.430108 1
239 NAG MAN GAL MAN MAN NAG GAL 0.428571 0.9375
240 FUC BGC GAL NAG GAL 0.428571 0.978261
241 FMO 0.426471 0.66
242 FUC NAG GLA GAL 0.425287 0.957447
243 A2G MBG 0.424658 0.957447
244 MBG A2G 0.424658 0.957447
245 GN1 0.424242 0.75
246 NG1 0.424242 0.75
247 BMA BMA BMA BMA BMA BMA MAN 0.42029 0.717391
248 MAN BMA BMA BMA BMA BMA 0.42029 0.717391
249 P3M 0.418919 0.6
250 NAG MAN MAN MAN NAG GAL NAG GAL 0.416667 0.918367
251 GCD NG6 0.416667 0.698413
252 NAG MAN GAL BMA NDG MAN NAG GAL 0.416667 0.918367
253 NG6 GCD 0.416667 0.698413
254 UNU GAL NAG 0.416667 0.918367
255 NAG MAN GAL BMA NAG MAN NAG GAL 0.416667 0.918367
256 MAN BMA NAG NAG MAN NAG GAL GAL 0.416667 0.918367
257 GLA MAN ABE 0.415584 0.723404
258 RZM 0.415385 0.72549
259 SIA 2FG NAG 0.414141 0.803571
260 BGC OXZ 0.411765 0.672727
261 IFM BGC 0.411765 0.705882
262 IFM BMA 0.411765 0.705882
263 BMA IFM 0.411765 0.705882
264 9MR 0.411765 0.74
265 MAN MNM 0.411765 0.854167
266 BGC BGC BGC BGC BGC BGC BGC BGC 0.410959 0.733333
267 BGC BGC BGC BGC 0.410959 0.733333
268 3QL 0.410256 0.865385
269 FUC BGC GAL NAG 0.409091 0.978261
270 FUC GAL NAG GAL FUC 0.409091 0.957447
271 DOM 0.409091 0.702128
272 4RS 0.408451 0.7
273 NAG NAG 0.407895 0.846154
274 SIA NAG GAL GAL 0.407767 0.849057
275 GAL SIA NGA GAL 0.407767 0.865385
276 SNG 0.40625 0.816327
277 MAN MAN MAN GLC 0.405405 0.733333
278 NGA GC4 SO4 0.404762 0.721311
279 L42 0.404762 0.646154
280 ASG GCD 0.404762 0.721311
281 TCG 0.402439 0.775862
282 NAG MAN MAN 0.402439 1
283 CTO TMX 0.402439 0.775862
284 FUC GAL MAG FUC 0.402439 0.9375
285 NAG MAN BMA 0.402439 1
286 ABL 0.4 0.877551
287 GLC GLC XYP 0.4 0.733333
288 A2G GAL NAG FUC 0.4 0.918367
289 A2G GAL BGC FUC 0.4 0.978261
290 NBG 0.4 0.888889
291 8VW 0.4 0.849057
292 GLC 7LQ 0.4 0.659574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LNE; Ligand: A2G GAL; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 5lne.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QBK 3NZ 0.004282 0.43271 2.43902
2 4GYW UDP 0.01626 0.42685 3.04878
3 1WOQ BGC 0.005797 0.42516 3.04878
4 5LWV UDP 0.01504 0.42293 3.04878
5 5BNW 12V 0.02102 0.41974 3.04878
6 1ELU PDA 0.01804 0.403 3.04878
7 1ELU CSS 0.0218 0.40023 3.04878
8 3OND ADN 0.01649 0.43176 3.65854
9 3OND NAD 0.01649 0.43176 3.65854
10 1JYL CDC 0.02165 0.41452 3.65854
11 3CIF NAD 0.01137 0.41304 3.65854
12 2H04 4UN 0.01803 0.40893 3.65854
13 3CIF G3H 0.01774 0.40596 3.65854
14 2R5N TPP 0.04912 0.40215 3.65854
15 2R5N R5P 0.04912 0.40214 3.65854
16 2WOX NDP 0.0147 0.42974 4.26829
17 4XDA RIB 0.007254 0.40985 4.87805
18 1OXO IK2 0.03394 0.40901 4.87805
19 4XDA ADP 0.03124 0.40269 4.87805
20 4JE7 BB2 0.02655 0.40266 4.87805
21 5M67 NAD 0.01624 0.43145 5.4878
22 2RKV ZBA 0.03198 0.4168 5.4878
23 5F33 PGH 0.01808 0.40398 5.4878
24 1QFY FAD 0.03403 0.40018 5.4878
25 1QFY NAP 0.03403 0.40018 5.4878
26 5A1S FLC 0.001136 0.4444 6.09756
27 3C9U TPP 0.02066 0.42712 6.09756
28 4M3P HCS 0.01555 0.41063 6.09756
29 3EFV NAD 0.02302 0.40855 6.70732
30 2PUL ACP 0.01018 0.40726 6.70732
31 5FUS DAO 0.008441 0.41912 7.31707
32 1XCL SAH 0.01388 0.41675 7.31707
33 4RL0 3S0 0.005292 0.42829 7.85124
34 2JLD AG1 0.03455 0.40056 7.92683
35 5VW2 FDA 0.03196 0.41157 8.53659
36 5VW2 NAP 0.03196 0.41157 8.53659
37 3LKZ SFG 0.02389 0.40412 8.53659
38 1ZB6 GST 0.0487 0.40065 9.14634
39 1RNT 2GP 0.01464 0.40928 9.61539
40 3A2Q ACA ACA 0.01441 0.44141 9.7561
41 2B4R AES 0.01009 0.41757 9.7561
42 2B4R NAD 0.01341 0.41148 9.7561
43 5TDF 7A3 0.01951 0.40355 9.7561
44 1JJE BYS 0.004934 0.44037 10.3659
45 4YRY FAD 0.04238 0.4092 10.3659
46 2AGC DAO 0.01024 0.40493 11.7284
47 1J0X NAD 0.02697 0.40524 15.2439
48 3ZL8 ADP 0.01055 0.40924 15.8537
49 4IY7 0JO 0.02483 0.40684 15.8537
50 4IYO 0JO 0.02658 0.40548 15.8537
51 2VYN NAD 0.01651 0.40465 18.2927
52 5BWD FUM 0.004804 0.41206 18.3333
53 2D2I NAP 0.03052 0.40206 24.3902
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