Receptor
PDB id Resolution Class Description Source Keywords
1J8R 1.8 Å NON-ENZYME: MOBILE BINARY COMPLEX OF THE PAPG RECEPTOR-BINDING DOMAIN BOUND TO GBO4 RECEPTOR ESCHERICHIA COLI PAG ADHESIN GBO4 STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG STRUCTURAL PROTEIN
Ref.: STRUCTURAL BASIS OF THE INTERACTION OF THE PYELONEPHRITIC E. COLI ADHESIN TO ITS HUMAN KIDNEY RECEPTOR. CELL(CAMBRIDGE,MASS.) V. 105 733 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NGA GLA GAL BGC A:201;
Valid;
none;
submit data
707.632 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 65 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 56 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: NGA GLA GAL BGC; Similar ligands found: 294
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA GLA GAL BGC 1 1
2 NAG GAL BGC 0.927536 1
3 NGA GAL BGC 0.842857 1
4 GAL NGA GLA BGC GAL 0.805195 1
5 GLC GAL NAG GAL 0.802632 1
6 LAT NAG GAL 0.802632 1
7 GAL NAG GAL GLC 0.753247 1
8 BGC GAL NAG GAL 0.753247 1
9 NAG GAL NAG 0.727273 0.9375
10 GLC GAL NAG GAL FUC A2G 0.698925 0.918367
11 A2G GAL NAG FUC GAL GLC 0.698925 0.918367
12 BGC BGC BGC BGC BGC BGC BGC BGC 0.694444 0.733333
13 NAG GAL GAL NAG GAL 0.679012 0.9375
14 FUC BGC GAL NAG 0.662791 0.978261
15 NAG GAL GAL NAG 0.658537 0.9375
16 GAL NAG GAL NAG GAL NAG 0.658537 0.918367
17 GLC NAG GAL GAL FUC 0.644444 0.978261
18 GAL GLC NAG GAL FUC 0.644444 0.978261
19 FUC GAL NAG GAL BGC 0.644444 0.978261
20 GLA GAL GAL 0.638889 0.733333
21 NAG GAL 0.635135 1
22 GAL NAG 0.635135 1
23 A2G GAL BGC FUC 0.629214 0.978261
24 GLA GAL NAG FUC GAL GLC 0.610526 0.978261
25 NAG MBG 0.605263 0.957447
26 FUC BGC GAL NAG GAL 0.602151 0.978261
27 MAN BMA NAG 0.6 1
28 GLC GAL NAG GAL FUC FUC 0.6 0.957447
29 GLA GAL NAG 0.6 1
30 GAL NGA A2G 0.6 0.9375
31 BGC GAL NAG GAL FUC FUC 0.6 0.957447
32 MBG A2G 0.597403 0.957447
33 A2G MBG 0.597403 0.957447
34 GLC BGC BGC 0.591549 0.733333
35 BGC BGC BGC BGC BGC BGC 0.591549 0.733333
36 BMA BMA BMA BMA BMA 0.591549 0.733333
37 GLC BGC BGC BGC BGC 0.591549 0.733333
38 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.591549 0.733333
39 B4G 0.591549 0.733333
40 CEY 0.591549 0.733333
41 BMA MAN BMA 0.591549 0.733333
42 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.591549 0.733333
43 BMA BMA BMA 0.591549 0.733333
44 CTR 0.591549 0.733333
45 CE5 0.591549 0.733333
46 GLC GLC GLC GLC GLC 0.591549 0.733333
47 BGC BGC BGC 0.591549 0.733333
48 BGC BGC GLC 0.591549 0.733333
49 BGC BGC BGC GLC 0.591549 0.733333
50 BMA BMA BMA BMA BMA BMA 0.591549 0.733333
51 CE8 0.591549 0.733333
52 CTT 0.591549 0.733333
53 GLC GAL GAL 0.591549 0.733333
54 BGC BGC BGC BGC 0.591549 0.733333
55 GLA GAL GLC 0.591549 0.733333
56 DXI 0.591549 0.733333
57 CT3 0.591549 0.733333
58 BGC GLC GLC GLC 0.591549 0.733333
59 GLA GAL BGC 0.591549 0.733333
60 BGC GLC GLC GLC GLC 0.591549 0.733333
61 MLR 0.591549 0.733333
62 MAN BMA BMA BMA BMA BMA 0.591549 0.733333
63 MT7 0.591549 0.733333
64 GLC BGC GLC 0.591549 0.733333
65 BGC GLC GLC GLC GLC GLC GLC 0.591549 0.733333
66 BGC BGC BGC BGC BGC 0.591549 0.733333
67 GAL GAL GAL 0.591549 0.733333
68 GLC BGC BGC BGC 0.591549 0.733333
69 MAN BMA BMA 0.591549 0.733333
70 BGC GLC GLC 0.591549 0.733333
71 GLC GLC BGC 0.591549 0.733333
72 MAN MAN BMA BMA BMA BMA 0.591549 0.733333
73 GLC BGC BGC BGC BGC BGC 0.591549 0.733333
74 CEX 0.591549 0.733333
75 CE6 0.591549 0.733333
76 MTT 0.591549 0.733333
77 MAN BMA BMA BMA BMA 0.591549 0.733333
78 GAL NAG GAL BGC 0.590909 0.957447
79 NAG MAN BMA 0.566265 1
80 NDG NAG 0.564103 0.9375
81 CBS CBS 0.564103 0.9375
82 CBS 0.564103 0.9375
83 NAG GDL 0.564103 0.9375
84 NAG NAG NDG NAG 0.555556 0.918367
85 NAG NAG NDG 0.555556 0.918367
86 NDG NAG NAG NDG 0.555556 0.918367
87 NAG NAG NAG NAG NAG 0.555556 0.918367
88 CTO 0.555556 0.918367
89 NAG NAG NAG NAG NAG NAG 0.555556 0.918367
90 NAG NAG NAG NDG 0.555556 0.918367
91 NAG NAG NAG NAG NAG NAG NAG NAG 0.555556 0.918367
92 NDG NAG NAG NAG 0.555556 0.918367
93 NAG NAG NAG NAG NDG 0.555556 0.918367
94 NDG NAG NAG 0.555556 0.918367
95 NAG MAN BMA NDG MAN NAG GAL 0.553398 0.918367
96 NAG NAG BMA MAN 0.548387 0.865385
97 NAG NAG BMA MAN MAN NAG GAL NAG 0.548077 0.918367
98 GAL NAG MAN 0.547619 1
99 NAG MAN MMA 0.541176 0.957447
100 NAG MAN BMA MAN NAG GAL 0.54 0.9375
101 MAL 0.535211 0.733333
102 CBK 0.535211 0.733333
103 BGC BMA 0.535211 0.733333
104 BGC GAL 0.535211 0.733333
105 B2G 0.535211 0.733333
106 LAT 0.535211 0.733333
107 N9S 0.535211 0.733333
108 LBT 0.535211 0.733333
109 GLA GLA 0.535211 0.733333
110 GLA GAL 0.535211 0.733333
111 MAB 0.535211 0.733333
112 BMA GAL 0.535211 0.733333
113 GAL BGC 0.535211 0.733333
114 GLC GAL 0.535211 0.733333
115 CBI 0.535211 0.733333
116 M5G 0.533333 0.9375
117 NAG BMA NAG MAN MAN NAG NAG 0.529412 0.918367
118 NAG A2G 0.525 0.9375
119 NAG NGA 0.525 0.9375
120 BMA BMA BMA BMA 0.525 0.733333
121 NAG NAG BMA MAN MAN 0.520408 0.9375
122 SIA GAL NAG GAL GLC 0.517241 0.849057
123 SIA GAL NAG GAL BGC 0.517241 0.849057
124 BGC GAL NAG SIA GAL 0.517241 0.849057
125 BGC FUC GAL FUC A2G 0.515789 0.957447
126 GLC FUC GAL FUC A2G 0.515789 0.957447
127 SIA GAL BGC NGA 0.508929 0.865385
128 BGC GAL SIA NGA 0.508929 0.865385
129 GAL BGC SIA NGA 0.508929 0.865385
130 NLC 0.506329 1
131 NDG GAL 0.506329 1
132 GAL NDG 0.506329 1
133 NAG MAN MAN 0.505618 1
134 MAN BMA NAG NAG MAN NAG GAL GAL 0.504854 0.918367
135 NAG MAN MAN MAN NAG GAL NAG GAL 0.504854 0.918367
136 FUC GAL A2G 0.5 0.978261
137 ABD 0.5 0.977778
138 A2G GLA FUC 0.5 0.978261
139 NGA GAL FUC 0.5 0.978261
140 A2G GAL FUC 0.5 0.978261
141 FUC GLA A2G 0.5 0.978261
142 A2G GAL NAG FUC 0.494845 0.918367
143 FUC GAL NAG A2G 0.494845 0.918367
144 BMA BMA GLA BMA BMA 0.494118 0.733333
145 NGA GAL 0.493976 0.93617
146 GAL NAG GAL 0.488889 0.957447
147 GAL BGC NAG GAL 0.488889 1
148 NAG BDP NAG BDP NAG BDP NAG 0.484536 0.9
149 NAG MAN MAN MAN NAG 0.484211 0.9375
150 NAG NAG 0.482353 0.846154
151 GLC GLC GLC BGC 0.482353 0.733333
152 NAG NDG 0.482353 0.846154
153 BGC BGC BGC GLC BGC BGC 0.480519 0.733333
154 GLC BGC BGC BGC BGC BGC BGC 0.480519 0.733333
155 NAG NAG NAG NAG 0.477778 0.849057
156 NAG NAG NAG 0.477778 0.849057
157 FUC C4W NAG BMA MAN 0.476636 0.865385
158 BMA Z4Y NAG 0.473684 0.978261
159 NAG NAG BMA MAN MAN NAG NAG 0.468468 0.849057
160 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.468468 0.9375
161 NAG AMU 0.467391 0.9
162 NAG MUB 0.467391 0.9
163 NAG NDG BMA 0.467391 0.865385
164 NAG NAG BMA 0.467391 0.865385
165 XYT 0.463415 0.6
166 GLA NAG GAL FUC 0.463158 0.978261
167 GAL NAG GAL FUC 0.463158 0.978261
168 DLD 0.462366 0.775862
169 MAN MAN NAG 0.461538 0.957447
170 NAG BMA MAN MAN MAN MAN 0.46 1
171 LAT GLA 0.459459 0.733333
172 NAG MAN 0.458824 0.957447
173 FUC C4W NAG BMA MAN MAN NAG 0.458333 0.865385
174 AAO 0.456311 0.836735
175 ARE 0.456311 0.836735
176 FUC GAL NAG A2G FUC 0.455446 0.918367
177 NAG GAL FUC FUC A2G 0.455446 0.918367
178 SLT 0.45283 0.918367
179 SIA GAL SIA BGC NGA 0.452381 0.849057
180 SIA GAL SIA GLC NGA 0.452381 0.849057
181 NAG A2G GAL 0.451613 0.9375
182 8VZ 0.451219 0.918367
183 GAL NGA 0.451219 1
184 GAL A2G 0.451219 1
185 A2G GAL 0.451219 1
186 BGC GLA GAL FUC 0.450549 0.755556
187 GAL NGA SIA GAL BGC 0.45 0.865385
188 GAL NGA GAL BGC SIA 0.45 0.865385
189 BGC GAL SIA NGA GAL 0.45 0.865385
190 SIA GAL BGC NGA GAL 0.45 0.865385
191 GAC 0.447917 0.87234
192 TXT 0.447917 0.87234
193 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.447619 1
194 SN5 SN5 0.447059 0.803922
195 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445545 0.9375
196 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445545 0.9375
197 SIA GAL BGC 0.444444 0.9
198 BGC SIA GAL 0.444444 0.9
199 NAG NAG BMA MAN NAG 0.444444 0.849057
200 SIA GAL GLC 0.444444 0.9
201 GLA GLC SIA 0.444444 0.9
202 GAL BGC SIA 0.444444 0.9
203 BGC GAL SIA 0.444444 0.9
204 NAG NAG BMA BMA 0.443299 0.833333
205 NOJ NAG NAG 0.442105 0.818182
206 NOJ NAG NAG NAG 0.442105 0.803571
207 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.442105 0.702128
208 Z4S NAG NAG 0.442105 0.849057
209 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.442105 0.702128
210 BGC BGC BGC XYS BGC BGC 0.442105 0.702128
211 P3M 0.44186 0.6
212 FUC GAL GLC 0.44186 0.755556
213 8B7 0.44186 0.755556
214 LAT FUC 0.44186 0.755556
215 GLC GAL FUC 0.44186 0.755556
216 BGC GAL FUC 0.44186 0.755556
217 FUC C4W NAG BMA MAN MAN NAG NAG 0.441667 0.865385
218 NGT NAG 0.44086 0.775862
219 TCG 0.44086 0.775862
220 NAG GAL 2NA 0.439252 0.882353
221 GUM 0.436893 0.803571
222 WZ5 0.436893 0.957447
223 AH0 NAG 0.43617 0.833333
224 NAG NAG BMA MAN MAN MAN MAN 0.434783 0.865385
225 ACR 0.434343 0.836735
226 QPS 0.434343 0.836735
227 2F8 0.434211 0.893617
228 MAG 0.434211 0.893617
229 GAL MGC 0.433735 0.957447
230 3QL 0.433333 0.865385
231 BGA 0.431373 0.818182
232 NAG NM9 0.430108 0.882353
233 BGC BGC XYS BGC 0.430108 0.702128
234 FUC GAL NAG GAL FUC 0.43 0.957447
235 NAG AMU NAG AMV 0.43 0.882353
236 6Y2 0.428571 0.703125
237 NAG NAG NGT 0.428571 0.762712
238 UMG 0.428571 0.803571
239 GLC GLC XYP 0.425287 0.733333
240 MA8 0.425287 0.843137
241 ASN NAG NAG BMA MAN MAN NAG NAG 0.425 0.818182
242 GLA EGA 0.425 0.73913
243 MMA MAN 0.423077 0.73913
244 DR5 0.423077 0.73913
245 DAF GLC GLC 0.42268 0.836735
246 ACI GLD GLC GAL 0.42268 0.836735
247 DAF BGC GLC 0.42268 0.836735
248 NDG BDP BDP NPO NDG 0.419643 0.703125
249 NAG BMA 0.418605 0.897959
250 BGC GAL SIA SIA GAL NGA 0.418033 0.865385
251 BGC GAL SIA NGA GAL SIA 0.418033 0.865385
252 QV4 0.417476 0.836735
253 AO3 0.417476 0.692308
254 GLC GLC G6D ACI GLC GLC GLC 0.417476 0.836735
255 NAA NAA AMI 0.417476 0.692308
256 GLA GAL BGC 5VQ 0.416667 0.708333
257 NGR 0.415584 0.733333
258 MAN GLC 0.415584 0.733333
259 LB2 0.415584 0.733333
260 M3M 0.415584 0.733333
261 GLC GLC AGL HMC GLC 0.415094 0.803922
262 GLC GLC DAF BGC 0.415094 0.803922
263 ACR GLC GLC GLC 0.415094 0.803922
264 GLC GLC ACI G6D GLC GLC 0.415094 0.803922
265 LEC NGA 0.414141 0.703125
266 MAN MAN MAN GLC 0.413793 0.733333
267 NAG NAG FUL BMA MAN MAN NAG GAL 0.413223 0.849057
268 GN1 0.4125 0.75
269 NG1 0.4125 0.75
270 BGC BGC BGC XYS GAL 0.412371 0.702128
271 ACG 0.411215 0.8
272 FUC GAL NDG 0.408602 0.978261
273 FUC GAL NAG 0.408602 0.978261
274 GAL NAG FUC 0.408602 0.978261
275 NDG GAL FUC 0.408602 0.978261
276 FUL GAL NAG 0.408602 0.978261
277 G6S NAG 0.408602 0.725806
278 DR2 0.408602 0.978261
279 NAG GAL FUC 0.408602 0.978261
280 7SA 0.407407 0.803922
281 NAG FUC 0.406977 0.934783
282 FUC C4W NAG BMA MAN NAG 0.40678 0.865385
283 FUC C4W NAG BMA 0.40566 0.865385
284 M13 0.405063 0.73913
285 MDM 0.405063 0.73913
286 GAL MBG 0.405063 0.73913
287 3YW 0.404762 0.913043
288 GLA GAL GLC NBU 0.402299 0.68
289 G2F BGC BGC BGC BGC BGC 0.402299 0.66
290 MMA MAN NAG MAN NAG NAG 0.401961 0.9
291 SIA GAL NGA 0.401786 0.865385
292 4U0 0.401786 0.9
293 GAL NAG SIA GAL 0.4 0.849057
294 NAG AH0 0.4 0.833333
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 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: 4z3e.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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