Receptor
PDB id Resolution Class Description Source Keywords
4Z3E 1.8 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF PAPG FROM E. COLI COMPLEX WITH SSEA4 IN SPACE GROUP P212121 ESCHERICHIA COLI UPEC URINARY TRACT INFECTION FIMBRIAL ADHESIN ADHESIN TYPILI PAPG CARBOHYDRATE BINDING SUGAR BINDING PROTEIN
Ref.: CARBOHYDRATE-LECTIN INTERACTIONS: AN UNEXPECTED CON TO AFFINITY. CHEMBIOCHEM V. 18 539 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL NGA GLA BGC GAL A:202;
Valid;
none;
submit data
869.773 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Z3E 1.8 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF PAPG FROM E. COLI COMPLEX WITH SSEA4 IN SPACE GROUP P212121 ESCHERICHIA COLI UPEC URINARY TRACT INFECTION FIMBRIAL ADHESIN ADHESIN TYPILI PAPG CARBOHYDRATE BINDING SUGAR BINDING PROTEIN
Ref.: CARBOHYDRATE-LECTIN INTERACTIONS: AN UNEXPECTED CON TO AFFINITY. CHEMBIOCHEM V. 18 539 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 61 families.
1 1J8R - NGA GLA GAL BGC n/a n/a
2 4Z3E - GAL NGA GLA BGC GAL 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 55 families.
1 1J8R - NGA GLA GAL BGC n/a n/a
2 4Z3E - GAL NGA GLA BGC GAL 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 39 families.
1 1J8R - NGA GLA GAL BGC n/a n/a
2 4Z3E - GAL NGA GLA BGC GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NGA GLA BGC GAL; Similar ligands found: 307
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA GLA BGC GAL 1 1
2 LAT NAG GAL 0.942857 1
3 GAL NAG GAL BGC 0.942857 1
4 BGC GAL NAG GAL 0.942857 1
5 NGA GLA GAL BGC 0.805195 1
6 GLC GAL NAG GAL 0.769231 1
7 NAG GAL BGC 0.74026 1
8 FUC GAL NAG GAL BGC 0.732558 0.978261
9 BGC BGC BGC BGC 0.732394 0.733333
10 BGC BGC BGC BGC BGC BGC BGC BGC 0.732394 0.733333
11 GLA GAL NAG FUC GAL GLC 0.730337 0.978261
12 GLA GAL GAL 0.676056 0.733333
13 GLA GAL BGC 0.676056 0.733333
14 NGA GAL BGC 0.666667 1
15 GLC GAL NAG GAL FUC A2G 0.65625 0.918367
16 A2G GAL NAG FUC GAL GLC 0.65625 0.918367
17 NAG GAL GAL NAG GAL 0.650602 0.9375
18 NAG GAL GAL 0.632911 1
19 MAN BMA NAG 0.632911 1
20 GLA GAL NAG 0.632911 1
21 GAL NAG GAL NAG GAL NAG 0.630952 0.918367
22 NAG GAL GAL NAG 0.630952 0.9375
23 BGC GLC GLC GLC 0.628571 0.733333
24 BGC BGC BGC GLC 0.628571 0.733333
25 CE8 0.628571 0.733333
26 B4G 0.628571 0.733333
27 CT3 0.628571 0.733333
28 MAN MAN BMA BMA BMA BMA 0.628571 0.733333
29 GLC GAL GAL 0.628571 0.733333
30 GAL GAL GAL 0.628571 0.733333
31 MTT 0.628571 0.733333
32 MT7 0.628571 0.733333
33 GLC BGC BGC 0.628571 0.733333
34 CEY 0.628571 0.733333
35 CEX 0.628571 0.733333
36 BMA BMA BMA 0.628571 0.733333
37 BGC GLC GLC GLC GLC GLC GLC 0.628571 0.733333
38 GLA GAL GLC 0.628571 0.733333
39 GLC BGC BGC BGC BGC BGC 0.628571 0.733333
40 MAN BMA BMA BMA BMA 0.628571 0.733333
41 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.628571 0.733333
42 BGC BGC BGC BGC BGC BGC 0.628571 0.733333
43 GLC GLC GLC GLC GLC GLC GLC 0.628571 0.733333
44 BMA MAN BMA 0.628571 0.733333
45 GLC GLC BGC GLC GLC GLC GLC 0.628571 0.733333
46 GLC GLC BGC 0.628571 0.733333
47 BMA BMA BMA BMA BMA BMA 0.628571 0.733333
48 GLC BGC BGC BGC BGC 0.628571 0.733333
49 MLR 0.628571 0.733333
50 GLC GLC GLC GLC GLC GLC GLC GLC 0.628571 0.733333
51 GLC GLC GLC GLC GLC 0.628571 0.733333
52 CTR 0.628571 0.733333
53 BMA BMA BMA BMA BMA 0.628571 0.733333
54 CTT 0.628571 0.733333
55 DXI 0.628571 0.733333
56 GLC BGC GLC 0.628571 0.733333
57 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.628571 0.733333
58 BGC GLC GLC GLC GLC 0.628571 0.733333
59 MAN BMA BMA 0.628571 0.733333
60 BGC GLC GLC 0.628571 0.733333
61 CE6 0.628571 0.733333
62 CE5 0.628571 0.733333
63 BGC GAL NAG GAL FUC FUC 0.62766 0.957447
64 GLC GAL NAG GAL FUC FUC 0.62766 0.957447
65 FUC BGC GAL NAG GAL 0.595745 0.978261
66 MAN BMA BMA BMA BMA BMA 0.594595 0.717391
67 BMA BMA BMA BMA BMA BMA MAN 0.594595 0.717391
68 NAG GAL NAG 0.576471 0.9375
69 CBI 0.571429 0.733333
70 GLA GLA 0.571429 0.733333
71 GLC BGC 0.571429 0.733333
72 GAL GLC 0.571429 0.733333
73 BGC GAL 0.571429 0.733333
74 GAL BGC 0.571429 0.733333
75 BGC GLC 0.571429 0.733333
76 BMA BMA 0.571429 0.733333
77 GLA GAL 0.571429 0.733333
78 MAB 0.571429 0.733333
79 GLC GAL 0.571429 0.733333
80 BMA GAL 0.571429 0.733333
81 B2G 0.571429 0.733333
82 N9S 0.571429 0.733333
83 BGC BMA 0.571429 0.733333
84 MAL MAL 0.571429 0.717391
85 LBT 0.571429 0.733333
86 CBK 0.571429 0.733333
87 LAT 0.571429 0.733333
88 MAL 0.571429 0.733333
89 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.56383 0.9375
90 1GN ACY GAL ACY 1GN BGC GAL BGC 0.56383 0.9375
91 GAL MGC 0.558442 0.957447
92 BGC BGC GLC 0.552632 0.733333
93 GAL NGA GAL BGC SIA 0.548673 0.865385
94 BGC GAL SIA NGA GAL 0.548673 0.865385
95 GAL NGA SIA GAL BGC 0.548673 0.865385
96 SIA GAL BGC NGA GAL 0.548673 0.865385
97 FUC BGC GAL NAG 0.548387 0.978261
98 A2G GAL 0.538462 1
99 NLC 0.538462 1
100 GAL A2G 0.538462 1
101 GAL NGA 0.538462 1
102 GAL NDG 0.538462 1
103 NDG GAL 0.538462 1
104 NAG NAG BMA MAN 0.526316 0.865385
105 BMA BMA GLA BMA BMA 0.52381 0.733333
106 MAN NAG GAL 0.523256 1
107 GAL NAG MAN 0.523256 1
108 GAL NAG GAL FUC 0.521739 0.978261
109 GLA NAG GAL FUC 0.521739 0.978261
110 A2G GAL BGC FUC 0.520833 0.978261
111 GAL BGC NAG GAL 0.516854 1
112 BGC BGC BGC ASO BGC BGC ASO 0.513158 0.733333
113 GLC BGC BGC BGC BGC BGC BGC 0.513158 0.733333
114 BGC BGC BGC GLC BGC BGC 0.513158 0.733333
115 BGC BGC BGC BGC BGC 0.513158 0.733333
116 GLC BGC BGC BGC 0.513158 0.733333
117 BGC BGC BGC 0.513158 0.733333
118 GLC GLC GLC BGC 0.511905 0.733333
119 ABD 0.51087 0.977778
120 NAG BMA MAN MAN MAN MAN 0.5 1
121 SIA GAL NGA GAL 0.5 0.865385
122 MAN MAN NAG MAN NAG 0.5 0.9375
123 SIA GAL NAG GAL BGC 0.5 0.849057
124 BGC GAL NAG SIA GAL 0.5 0.849057
125 SIA GAL NAG GAL GLC 0.5 0.849057
126 GAL NGA GAL SIA 0.5 0.865385
127 NAG NAG BMA MAN MAN 0.5 0.9375
128 BGC GLA GAL FUC 0.494382 0.755556
129 GAL NGA A2G 0.494118 0.918367
130 LAT GLA 0.493151 0.733333
131 GAL SER A2G 0.488636 0.918367
132 GAL TNR 0.488636 0.918367
133 A2G SER GAL 0.488636 0.918367
134 NGA SER GAL 0.488636 0.918367
135 NAG GAL 0.487805 1
136 GAL NAG 0.487805 1
137 NGA GAL 0.487805 1
138 BGC GAL SIA SIA GAL NGA 0.487179 0.865385
139 GAL BGC GAL SIA NGA SIA 0.487179 0.865385
140 NAG MAN GAL BMA NDG MAN NAG GAL 0.485714 0.918367
141 MAN BMA NAG NAG MAN NAG GAL GAL 0.485714 0.918367
142 NAG MAN GAL BMA NAG MAN NAG GAL 0.485714 0.918367
143 NAG MAN MAN MAN NAG GAL NAG GAL 0.485714 0.918367
144 GAL GAL GLC EMB MEC 0.485149 0.75
145 8VZ 0.481481 0.918367
146 NAG MAN BMA NDG MAN NAG GAL 0.477064 0.918367
147 GAL A2G THR 0.472527 0.9
148 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.471154 1
149 GLC GLC GLC GLC GLC GLC 0.470588 0.733333
150 NAG MAN GAL MAN MAN NAG GAL 0.470588 0.9375
151 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.468085 0.702128
152 BGC BGC BGC XYS BGC BGC 0.468085 0.702128
153 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.468085 0.702128
154 GAL NAG GAL 0.467391 0.957447
155 GAL A2G MBN 0.467391 0.9375
156 AAO 0.466019 0.836735
157 ARE 0.466019 0.836735
158 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.466019 0.9
159 NAG BDP NAG BDP NAG BDP NAG 0.464646 0.9
160 NAG GCU NAG GCU NAG GCU 5AX 0.464646 0.9
161 NAG MBG 0.464286 0.957447
162 GLA GAL BGC 5VQ 0.463415 0.708333
163 GAL SIA NGA GAL 0.460177 0.865385
164 M5G 0.459459 0.9375
165 A2G MBG 0.458824 0.957447
166 MBG A2G 0.458824 0.957447
167 GLA EGA 0.455696 0.73913
168 MMA MAN 0.454545 0.73913
169 FUC GAL NAG GAL FUC 0.454545 0.957447
170 DR5 0.454545 0.73913
171 P3M 0.453488 0.6
172 BGC GAL FUC 0.453488 0.755556
173 LAT FUC 0.453488 0.755556
174 FUC LAT 0.453488 0.755556
175 GLC GLC XYP 0.453488 0.733333
176 FUC GAL GLC 0.453488 0.755556
177 GLC GAL FUC 0.453488 0.755556
178 GAL A2G NPO 0.452632 0.714286
179 NPO A2G GAL 0.452632 0.714286
180 ACR GLC GLC GLC 0.451923 0.8
181 GLC GLC AGL HMC GLC 0.451923 0.8
182 GLC GLC DAF BGC 0.451923 0.8
183 GLC GLC ACI G6D GLC GLC 0.451923 0.8
184 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.451327 0.9375
185 SLT 0.448598 0.918367
186 M3M 0.447368 0.733333
187 LB2 0.447368 0.733333
188 MAN GLC 0.447368 0.733333
189 NAG BMA 0.447059 0.897959
190 G2F BGC BGC BGC BGC BGC 0.447059 0.66
191 NAG NDG BMA 0.446809 0.865385
192 NAG NAG BMA 0.446809 0.865385
193 GLC GLC BGC XYS BGC XYS 0.446809 0.702128
194 SIA SIA GAL NGA GAL 0.443548 0.849057
195 MAN MAN MAN GLC 0.44186 0.733333
196 GLC GLC G6D ACI GLC GLC GLC 0.441176 0.851064
197 BGC BGC XYS BGC 0.44086 0.702128
198 GLA GLC SIA 0.440367 0.9
199 BGC GAL SIA 0.440367 0.9
200 SIA GAL BGC 0.440367 0.9
201 GAL BGC SIA 0.440367 0.9
202 SIA BGC GAL 0.440367 0.9
203 BGC SIA GAL 0.440367 0.9
204 SIA GAL GLC 0.440367 0.9
205 FUC NDG GAL 0.43956 0.978261
206 FUC NAG GAL 0.43956 0.978261
207 GAL NAG FUC 0.43956 0.978261
208 GAL NDG FUC 0.43956 0.978261
209 CG3 A2G GAL 0.438776 0.703125
210 BGC BGC BGC XYS GAL 0.4375 0.702128
211 GAL MBG 0.435897 0.73913
212 MDM 0.435897 0.73913
213 M13 0.435897 0.73913
214 SIA NAG GAL GAL 0.434783 0.849057
215 G6S NAG 0.434783 0.762712
216 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.434109 0.833333
217 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.434109 0.833333
218 GLC GLC GLC G6D ADH GLC 0.433962 0.754717
219 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.430769 0.833333
220 CBS 0.430233 0.9375
221 GLA GAL GLC NBU 0.430233 0.68
222 NAG A2G 0.430233 0.9375
223 FUC BGC GAL 0.430233 0.755556
224 NAG GDL 0.430233 0.9375
225 NAG NDG 0.430233 0.9375
226 CBS CBS 0.430233 0.9375
227 NAG NGA 0.430233 0.9375
228 BGC GAL SIA NGA GAL SIA 0.428571 0.737705
229 TXT 0.428571 0.87234
230 GAC 0.428571 0.87234
231 NAG BMA NAG MAN MAN NAG NAG 0.427273 0.918367
232 QV4 0.427184 0.836735
233 NDG NAG NAG 0.426966 0.918367
234 NAG NAG NAG 0.426966 0.918367
235 NDG NAG NAG NDG 0.426966 0.918367
236 NAG NAG NAG NAG NDG 0.426966 0.918367
237 NAG NAG NAG NDG 0.426966 0.918367
238 NAG NAG NDG 0.426966 0.918367
239 NAG NAG NAG NAG NAG 0.426966 0.918367
240 CTO 0.426966 0.918367
241 NAG NAG NAG NAG NDG NAG 0.426966 0.918367
242 NAG NAG NAG NAG NAG NAG NAG NAG 0.426966 0.918367
243 NAG NAG NAG NAG 0.426966 0.918367
244 NDG NAG NAG NDG NAG 0.426966 0.918367
245 NAG NAG NAG NAG NAG NAG 0.426966 0.918367
246 NDG NAG NAG NAG 0.426966 0.918367
247 GAL FUC 0.425 0.733333
248 MAG FUC GAL 0.423913 0.9375
249 MAN NAG 0.423529 1
250 4U0 0.423423 0.9
251 BGC FUC GAL FUC A2G 0.421569 0.957447
252 GLC FUC GAL FUC A2G 0.421569 0.957447
253 NDG GAL FUC 0.419355 0.978261
254 FUL GAL NAG 0.419355 0.978261
255 FUC GAL NAG 0.419355 0.978261
256 DR2 0.419355 0.978261
257 GLC GLC FRU 0.419355 0.66
258 FUC GAL NDG 0.419355 0.978261
259 NAG MAN MMA 0.419355 0.957447
260 NAG NAG BMA MAN MAN MAN MAN 0.418803 0.865385
261 FUC NAG 0.418605 0.956522
262 NAG FUC 0.418605 0.934783
263 GAL BGC SIA NGA 0.416667 0.865385
264 BMA MAN MAN 0.416667 0.733333
265 SIA GAL BGC NGA 0.416667 0.865385
266 BGC GAL SIA NGA 0.416667 0.865385
267 QPS 0.415842 0.836735
268 ACR 0.415842 0.836735
269 LOG GAL 0.41573 0.803571
270 GAL LOG 0.41573 0.803571
271 NAG GAL FUC 0.414894 0.978261
272 DR3 0.414894 0.978261
273 MAL EDO 0.414634 0.702128
274 ACI GLD GLC GAL 0.414141 0.851064
275 DAF GLC GLC 0.414141 0.851064
276 DAF BGC GLC 0.414141 0.851064
277 GLC ACI G6D GLC 0.413462 0.8
278 GLC ACI GLD GAL 0.413462 0.8
279 GLC GLC XYS 0.411111 0.755556
280 GLO GLC GLC GLC 0.410526 0.73913
281 BGC BGC G2F SHG 0.410526 0.647059
282 GAL SIA NGA GAL SIA 0.410256 0.865385
283 BGC BGC BGC XYS BGC XYS GAL 0.407767 0.702128
284 GAL BGC BGC BGC XYS BGC XYS 0.407767 0.702128
285 ACG 0.407407 0.8
286 U63 0.407407 0.673469
287 BMA BMA MAN 0.407407 0.717391
288 GLC AGL GLC HMC 0.40566 0.784314
289 LGN 0.405172 0.741379
290 IGC 0.405172 0.741379
291 NOK GAL 0.404494 0.814815
292 OXZ BGC BGC 0.404494 0.690909
293 G3I 0.404494 0.76
294 GAL NOK 0.404494 0.814815
295 G2I 0.404494 0.76
296 A2G GAL NAG FUC 0.403846 0.918367
297 GLC ACI G6D BGC 0.401961 0.851064
298 GLC G6D ADH GLC 0.401961 0.851064
299 GLC ACI GLD GLC 0.401961 0.851064
300 GLC G6D ACI GLC 0.401961 0.851064
301 NGA GAL FUC 0.4 0.978261
302 A2G GAL FUC 0.4 0.978261
303 FUC GAL A2G 0.4 0.978261
304 FUC GLA A2G 0.4 0.978261
305 4MU BGC BGC BGC BGC 0.4 0.660377
306 A2G GLA FUC 0.4 0.978261
307 FUC GL0 A2G 0.4 0.978261
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Z3E; Ligand: GAL NGA GLA BGC GAL; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 4z3e.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ERB ETR 0.01416 0.4217 2.18579
2 3A51 VDY 0.01959 0.40111 2.52525
3 5XDT ZI7 0.03154 0.40733 2.5974
4 3OJI PYV 0.0248 0.40388 2.6455
5 4WUJ FMN 0.01587 0.40834 2.72109
6 4N82 FMN 0.01482 0.41066 2.80899
7 3IES M24 0.0177 0.42455 3.0303
8 5TUZ 7L6 0.03456 0.41768 3.0303
9 5TUZ SAM 0.03456 0.41768 3.0303
10 5X20 NAD 0.01933 0.41466 3.0303
11 4Y0X ADP 0.01261 0.41262 3.0303
12 4H2W 5GP 0.01763 0.40376 3.0303
13 4NBW NAD 0.03823 0.40072 3.0303
14 1XG5 NAP 0.02433 0.41955 3.53535
15 3LJU IP9 0.009536 0.4079 3.53535
16 1X7D ORN 0.04872 0.40708 3.53535
17 4R38 RBF 0.00974 0.42198 3.57143
18 2WKQ FMN 0.002176 0.45799 4.0404
19 3TII ANP 0.007584 0.41951 4.0404
20 5U98 1KX 0.03512 0.41498 4.0404
21 5HCY 60D 0.04913 0.41056 4.0404
22 1GQG DCD 0.02944 0.40081 4.0404
23 1SU2 ATP 0.01192 0.41748 4.40252
24 5DKK FMN 0.0009604 0.47694 4.54545
25 2FB3 GTP 0.02192 0.41773 4.54545
26 5DJT FMN 0.002664 0.45299 4.91803
27 4GCZ FMN 0.004792 0.43876 5.05051
28 4KCF FMN 0.04349 0.40675 5.05051
29 3E9I XAH 0.01325 0.42561 5.55556
30 1SM4 FAD 0.02388 0.40145 5.55556
31 5IXH OTP 0.04613 0.41341 5.59006
32 5TH5 MET 0.006582 0.40369 6.06061
33 1L6O SER LEU LYS LEU MET THR THR VAL 0.01157 0.41722 6.31579
34 4HIA FMN 0.02116 0.42116 6.81818
35 1QY1 PRZ 0.006518 0.4349 8.04598
36 4IPH 1FJ 0.02762 0.40745 8.13008
37 4B7X NAP 0.0246 0.41903 9.59596
38 1TT8 PHB 0.01323 0.42377 9.7561
39 3IX8 TX3 0.01526 0.41855 9.82659
40 3T4L ZEA 0.0222 0.40052 10.101
41 1G51 AMO 0.03562 0.4015 14.1414
42 2AG4 OLA 0.03565 0.4237 14.6341
43 2AG4 LP3 0.04994 0.41552 14.6341
44 4NG2 OHN 0.008124 0.43047 17.6991
45 3H0L ADP 0.01186 0.40447 19.1919
46 3IAL PR8 0.0005073 0.49537 25.2525
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