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 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: NGA GLA GAL BGC; Similar ligands found: 304
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 GAL NAG GAL BGC 0.753247 1
7 BGC GAL NAG GAL 0.753247 1
8 LAT NAG GAL 0.753247 1
9 NAG GAL NAG 0.727273 0.9375
10 A2G GAL NAG FUC GAL GLC 0.698925 0.918367
11 GLC GAL NAG GAL FUC A2G 0.698925 0.918367
12 BGC BGC BGC BGC 0.694444 0.733333
13 BGC BGC BGC BGC BGC BGC BGC BGC 0.694444 0.733333
14 NAG GAL GAL NAG GAL 0.679012 0.9375
15 FUC BGC GAL NAG 0.662791 0.978261
16 GAL NAG GAL NAG GAL NAG 0.658537 0.918367
17 NAG GAL GAL NAG 0.658537 0.9375
18 FUC GAL NAG GAL BGC 0.644444 0.978261
19 GLA GAL BGC 0.638889 0.733333
20 GLA GAL GAL 0.638889 0.733333
21 GAL NAG 0.635135 1
22 NGA GAL 0.635135 1
23 NAG GAL 0.635135 1
24 A2G GAL BGC FUC 0.629214 0.978261
25 GLA GAL NAG FUC GAL GLC 0.610526 0.978261
26 NAG MBG 0.605263 0.957447
27 FUC BGC GAL NAG GAL 0.602151 0.978261
28 BGC GAL NAG GAL FUC FUC 0.6 0.957447
29 NAG GAL GAL 0.6 1
30 GLC GAL NAG GAL FUC FUC 0.6 0.957447
31 MAN BMA NAG 0.6 1
32 GLA GAL NAG 0.6 1
33 MBG A2G 0.597403 0.957447
34 A2G MBG 0.597403 0.957447
35 CE5 0.591549 0.733333
36 MT7 0.591549 0.733333
37 GAL GAL GAL 0.591549 0.733333
38 BMA BMA BMA 0.591549 0.733333
39 GLC BGC BGC 0.591549 0.733333
40 B4G 0.591549 0.733333
41 CE6 0.591549 0.733333
42 CEY 0.591549 0.733333
43 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.591549 0.733333
44 GLC BGC BGC BGC BGC BGC 0.591549 0.733333
45 MAN BMA BMA BMA BMA 0.591549 0.733333
46 CT3 0.591549 0.733333
47 CEX 0.591549 0.733333
48 BGC GLC GLC GLC GLC GLC GLC 0.591549 0.733333
49 BGC GLC GLC GLC 0.591549 0.733333
50 MTT 0.591549 0.733333
51 BGC BGC BGC GLC 0.591549 0.733333
52 MAN MAN BMA BMA BMA BMA 0.591549 0.733333
53 GLC GAL GAL 0.591549 0.733333
54 GLA GAL GLC 0.591549 0.733333
55 BGC BGC BGC BGC BGC BGC 0.591549 0.733333
56 GLC BGC BGC BGC BGC 0.591549 0.733333
57 DXI 0.591549 0.733333
58 GLC GLC GLC GLC GLC GLC GLC GLC 0.591549 0.733333
59 BMA BMA BMA BMA BMA 0.591549 0.733333
60 CTT 0.591549 0.733333
61 GLC BGC GLC 0.591549 0.733333
62 CTR 0.591549 0.733333
63 GLC GLC GLC GLC GLC 0.591549 0.733333
64 GLC GLC BGC GLC GLC GLC GLC 0.591549 0.733333
65 MLR 0.591549 0.733333
66 BGC GLC GLC GLC GLC 0.591549 0.733333
67 GLC GLC GLC GLC GLC GLC GLC 0.591549 0.733333
68 BMA BMA BMA BMA BMA BMA 0.591549 0.733333
69 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.591549 0.733333
70 BGC GLC GLC 0.591549 0.733333
71 BMA MAN BMA 0.591549 0.733333
72 GLC GLC BGC 0.591549 0.733333
73 CE8 0.591549 0.733333
74 MAN BMA BMA 0.591549 0.733333
75 NAG NDG 0.564103 0.9375
76 CBS 0.564103 0.9375
77 CBS CBS 0.564103 0.9375
78 NAG GDL 0.564103 0.9375
79 BMA BMA BMA BMA BMA BMA MAN 0.56 0.717391
80 MAN BMA BMA BMA BMA BMA 0.56 0.717391
81 MAN NAG 0.558442 1
82 NAG NAG NAG 0.555556 0.918367
83 NDG NAG NAG NDG 0.555556 0.918367
84 CTO 0.555556 0.918367
85 NAG NAG NAG NAG NDG NAG 0.555556 0.918367
86 NAG NAG NAG NAG NAG NAG NAG NAG 0.555556 0.918367
87 NAG NAG NAG NAG NAG NAG 0.555556 0.918367
88 NDG NAG NAG NAG 0.555556 0.918367
89 NAG NAG NAG NAG NAG 0.555556 0.918367
90 NAG NAG NAG NDG 0.555556 0.918367
91 NAG NAG NAG NAG 0.555556 0.918367
92 NAG NAG NAG NAG NDG 0.555556 0.918367
93 NDG NAG NAG 0.555556 0.918367
94 NDG NAG NAG NDG NAG 0.555556 0.918367
95 NAG NAG NDG 0.555556 0.918367
96 NAG MAN BMA NDG MAN NAG GAL 0.553398 0.918367
97 NAG NAG BMA MAN 0.548387 0.865385
98 MAN NAG GAL 0.547619 1
99 GAL NAG MAN 0.547619 1
100 NAG MAN MMA 0.541176 0.957447
101 MAB 0.535211 0.733333
102 GLA GAL 0.535211 0.733333
103 B2G 0.535211 0.733333
104 CBI 0.535211 0.733333
105 BGC GLC 0.535211 0.733333
106 GLA GLA 0.535211 0.733333
107 BMA BMA 0.535211 0.733333
108 BMA GAL 0.535211 0.733333
109 MAL 0.535211 0.733333
110 GAL GLC 0.535211 0.733333
111 GLC GAL 0.535211 0.733333
112 BGC GAL 0.535211 0.733333
113 N9S 0.535211 0.733333
114 GAL BGC 0.535211 0.733333
115 MAL MAL 0.535211 0.717391
116 GLC BGC 0.535211 0.733333
117 LAT 0.535211 0.733333
118 LBT 0.535211 0.733333
119 CBK 0.535211 0.733333
120 BGC BMA 0.535211 0.733333
121 M5G 0.533333 0.9375
122 NAG BMA NAG MAN MAN NAG NAG 0.529412 0.918367
123 NAG NGA 0.525 0.9375
124 NAG A2G 0.525 0.9375
125 NAG NAG BMA MAN MAN 0.520408 0.9375
126 MAN MAN NAG MAN NAG 0.520408 0.9375
127 BGC BGC GLC 0.519481 0.733333
128 SIA GAL NAG GAL BGC 0.517241 0.849057
129 BGC GAL NAG SIA GAL 0.517241 0.849057
130 SIA GAL NAG GAL GLC 0.517241 0.849057
131 GLC FUC GAL FUC A2G 0.515789 0.957447
132 BGC FUC GAL FUC A2G 0.515789 0.957447
133 SIA GAL BGC NGA 0.508929 0.865385
134 BGC GAL SIA NGA 0.508929 0.865385
135 GAL BGC SIA NGA 0.508929 0.865385
136 GAL NDG 0.506329 1
137 NLC 0.506329 1
138 NDG GAL 0.506329 1
139 NAG MAN BMA 0.505618 1
140 NAG MAN MAN 0.505618 1
141 NAG MAN GAL BMA NDG MAN NAG GAL 0.504854 0.918367
142 NAG MAN GAL BMA NAG MAN NAG GAL 0.504854 0.918367
143 NAG MAN MAN MAN NAG GAL NAG GAL 0.504854 0.918367
144 MAN BMA NAG NAG MAN NAG GAL GAL 0.504854 0.918367
145 FUC GLA A2G 0.5 0.978261
146 A2G GAL FUC 0.5 0.978261
147 FUC GL0 A2G 0.5 0.978261
148 A2G GLA FUC 0.5 0.978261
149 NGA GAL FUC 0.5 0.978261
150 FUC GAL A2G 0.5 0.978261
151 ABD 0.5 0.977778
152 A2G GAL NAG FUC 0.494845 0.918367
153 BMA BMA GLA BMA BMA 0.494118 0.733333
154 NAG MAN GAL MAN MAN NAG GAL 0.49 0.9375
155 GAL BGC NAG GAL 0.488889 1
156 GAL NAG GAL 0.488889 0.957447
157 NAG GCU NAG GCU NAG GCU 5AX 0.484536 0.9
158 NAG BDP NAG BDP NAG BDP NAG 0.484536 0.9
159 NAG MAN MAN MAN NAG 0.484211 0.9375
160 NAG NAG 0.482353 0.846154
161 GLC GLC GLC BGC 0.482353 0.733333
162 BGC BGC BGC GLC BGC BGC 0.480519 0.733333
163 GLC BGC BGC BGC BGC BGC BGC 0.480519 0.733333
164 BGC BGC BGC ASO BGC BGC ASO 0.480519 0.733333
165 BGC BGC BGC 0.480519 0.733333
166 BGC BGC BGC BGC BGC 0.480519 0.733333
167 GLC BGC BGC BGC 0.480519 0.733333
168 NAG NGO 0.477273 0.865385
169 NDG NAG 0.47619 0.918367
170 NAG BMA MAN MAN MAN MAN 0.474227 1
171 NOJ NAG NAG 0.473118 0.833333
172 NOJ NAG NAG NAG 0.473118 0.818182
173 NAG NAG NAG NAG NAG NAG NAG 0.46875 0.833333
174 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.468468 0.9375
175 NAG NAG BMA MAN MAN NAG NAG 0.468468 0.849057
176 NAG MUB 0.467391 0.9
177 NAG NAG BMA 0.467391 0.865385
178 NAG NDG BMA 0.467391 0.865385
179 NAG AMU 0.467391 0.9
180 GLA NAG GAL FUC 0.463158 0.978261
181 GAL NAG GAL FUC 0.463158 0.978261
182 DLD 0.462366 0.775862
183 MAN MAN NAG 0.461538 0.957447
184 LAT GLA 0.459459 0.733333
185 ARE 0.456311 0.836735
186 AAO 0.456311 0.836735
187 NAG GAL FUC FUC A2G 0.455446 0.918367
188 FUC GAL NAG A2G FUC 0.455446 0.918367
189 SLT 0.45283 0.918367
190 SIA GAL SIA BGC NGA 0.452381 0.849057
191 SIA GAL SIA GLC NGA 0.452381 0.849057
192 GAL A2G 0.451219 1
193 GAL NGA 0.451219 1
194 8VZ 0.451219 0.918367
195 A2G GAL 0.451219 1
196 BGC GLA GAL FUC 0.450549 0.755556
197 GAL NGA SIA GAL BGC 0.45 0.865385
198 BGC GAL SIA NGA GAL 0.45 0.865385
199 SIA GAL BGC NGA GAL 0.45 0.865385
200 GAL NGA GAL BGC SIA 0.45 0.865385
201 GAL NGA A2G 0.448276 0.918367
202 TXT 0.447917 0.87234
203 GAC 0.447917 0.87234
204 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.447619 1
205 SN5 SN5 0.447059 0.803922
206 GAL GAL GLC EMB MEC 0.446602 0.75
207 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445545 0.9375
208 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445545 0.9375
209 SIA BGC GAL 0.444444 0.9
210 GAL BGC SIA 0.444444 0.9
211 SIA GAL GLC 0.444444 0.9
212 NAG NAG BMA MAN NAG 0.444444 0.849057
213 BGC SIA GAL 0.444444 0.9
214 GLA GLC SIA 0.444444 0.9
215 BGC GAL SIA 0.444444 0.9
216 SIA GAL BGC 0.444444 0.9
217 NAG NAG BMA BMA 0.443299 0.833333
218 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.442105 0.702128
219 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.442105 0.702128
220 BGC BGC BGC XYS BGC BGC 0.442105 0.702128
221 P3M 0.44186 0.6
222 GLC GLC GLC GLC GLC GLC 0.44186 0.733333
223 FUC GAL GLC 0.44186 0.755556
224 GLC GAL FUC 0.44186 0.755556
225 BGC GAL FUC 0.44186 0.755556
226 LAT FUC 0.44186 0.755556
227 FUC LAT 0.44186 0.755556
228 TCG 0.44086 0.775862
229 CTO TMX 0.44086 0.775862
230 NGT NAG 0.44086 0.775862
231 NAG GAL 2NA 0.439252 0.882353
232 WZ5 0.436893 0.957447
233 GUM 0.436893 0.803571
234 AH0 NAG 0.43617 0.833333
235 NAG NAG BMA MAN MAN MAN MAN 0.434783 0.865385
236 QPS 0.434343 0.836735
237 ACR 0.434343 0.836735
238 MAG 0.434211 0.893617
239 2F8 0.434211 0.893617
240 GAL MGC 0.433735 0.957447
241 3QL 0.433333 0.865385
242 BGA 0.431373 0.818182
243 NAG NM9 0.430108 0.882353
244 BGC BGC XYS BGC 0.430108 0.702128
245 FUC GAL NAG GAL FUC 0.43 0.957447
246 NAG AMU NAG AMV 0.43 0.882353
247 6Y2 0.428571 0.703125
248 GLC GLC ACI G6D GLC GLC 0.428571 0.8
249 ACR GLC GLC GLC 0.428571 0.8
250 GLC GLC DAF BGC 0.428571 0.8
251 UMG 0.428571 0.803571
252 GLC GLC AGL HMC GLC 0.428571 0.8
253 NAG NAG NGT 0.428571 0.762712
254 SIA GAL NGA GAL 0.426087 0.865385
255 GAL NGA GAL SIA 0.426087 0.865385
256 MA8 0.425287 0.843137
257 GLC GLC XYP 0.425287 0.733333
258 GLA EGA 0.425 0.73913
259 G6S NAG 0.423913 0.762712
260 DR5 0.423077 0.73913
261 MMA MAN 0.423077 0.73913
262 ASN NAG NAG BMA MAN MAN NAG NAG 0.421488 0.833333
263 GLC GLC BGC XYS BGC XYS 0.421053 0.702128
264 NDG BDP BDP NPO NDG 0.419643 0.703125
265 NAG BMA 0.418605 0.897959
266 DAF BGC GLC 0.418367 0.851064
267 ACI GLD GLC GAL 0.418367 0.851064
268 DAF GLC GLC 0.418367 0.851064
269 BGC GAL SIA SIA GAL NGA 0.418033 0.865385
270 GAL BGC GAL SIA NGA SIA 0.418033 0.865385
271 AO3 0.417476 0.692308
272 QV4 0.417476 0.836735
273 GLC GLC G6D ACI GLC GLC GLC 0.417476 0.851064
274 GLA GAL BGC 5VQ 0.416667 0.708333
275 LB2 0.415584 0.733333
276 M3M 0.415584 0.733333
277 MAN GLC 0.415584 0.733333
278 LEC NGA 0.414141 0.703125
279 MAN MAN MAN GLC 0.413793 0.733333
280 NG1 0.4125 0.75
281 GN1 0.4125 0.75
282 BGC BGC BGC XYS GAL 0.412371 0.702128
283 ACG 0.411215 0.8
284 GLC GLC GLC G6D ADH GLC 0.411215 0.754717
285 DR2 0.408602 0.978261
286 NDG GAL FUC 0.408602 0.978261
287 FUL GAL NAG 0.408602 0.978261
288 FUC GAL NAG 0.408602 0.978261
289 FUC GAL NDG 0.408602 0.978261
290 7SA 0.407407 0.803922
291 NAG FUC 0.406977 0.934783
292 NAA NAA AMI 0.40566 0.661765
293 M13 0.405063 0.73913
294 GAL MBG 0.405063 0.73913
295 MDM 0.405063 0.73913
296 3YW 0.404762 0.913043
297 G2F BGC BGC BGC BGC BGC 0.402299 0.66
298 GLA GAL GLC NBU 0.402299 0.68
299 MMA MAN NAG MAN NAG NAG 0.401961 0.9
300 SIA GAL NGA 0.401786 0.865385
301 4U0 0.401786 0.9
302 NAG AH0 0.4 0.833333
303 GAL NAG SIA GAL 0.4 0.849057
304 SIA GAL NAG GAL 0.4 0.849057
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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