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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 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: GAL NGA GLA BGC GAL; Similar ligands found: 281
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA GLA BGC GAL 1 1
2 GAL NAG GAL GLC 0.942857 1
3 BGC GAL NAG GAL 0.942857 1
4 NGA GLA GAL BGC 0.805195 1
5 LAT NAG GAL 0.769231 1
6 GLC GAL NAG GAL 0.769231 1
7 NAG GAL BGC 0.74026 1
8 GAL GLC NAG GAL FUC 0.732558 0.978261
9 GLC NAG GAL GAL FUC 0.732558 0.978261
10 FUC GAL NAG GAL BGC 0.732558 0.978261
11 BGC BGC BGC BGC BGC BGC BGC BGC 0.732394 0.733333
12 GLA GAL NAG FUC GAL GLC 0.730337 0.978261
13 GLA GAL GAL 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 MAN BMA NAG 0.632911 1
19 GLA GAL NAG 0.632911 1
20 NAG GAL GAL NAG 0.630952 0.9375
21 GAL NAG GAL NAG GAL NAG 0.630952 0.918367
22 GLC BGC BGC 0.628571 0.733333
23 GLC GLC BGC 0.628571 0.733333
24 GLC BGC BGC BGC 0.628571 0.733333
25 MAN BMA BMA 0.628571 0.733333
26 CTR 0.628571 0.733333
27 BGC GLC GLC 0.628571 0.733333
28 BMA BMA BMA 0.628571 0.733333
29 B4G 0.628571 0.733333
30 CE8 0.628571 0.733333
31 BGC GLC GLC GLC GLC 0.628571 0.733333
32 MAN BMA BMA BMA BMA 0.628571 0.733333
33 GLA GAL GLC 0.628571 0.733333
34 MAN BMA BMA BMA BMA BMA 0.628571 0.733333
35 BGC BGC BGC BGC BGC BGC 0.628571 0.733333
36 CE5 0.628571 0.733333
37 CT3 0.628571 0.733333
38 BGC BGC BGC BGC 0.628571 0.733333
39 BGC GLC GLC GLC 0.628571 0.733333
40 CEY 0.628571 0.733333
41 MLR 0.628571 0.733333
42 GLC GLC GLC GLC GLC 0.628571 0.733333
43 BGC GLC GLC GLC GLC GLC GLC 0.628571 0.733333
44 CEX 0.628571 0.733333
45 GLC BGC BGC BGC BGC 0.628571 0.733333
46 GLA GAL BGC 0.628571 0.733333
47 BMA BMA BMA BMA BMA BMA 0.628571 0.733333
48 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.628571 0.733333
49 MAN MAN BMA BMA BMA BMA 0.628571 0.733333
50 GAL GAL GAL 0.628571 0.733333
51 BGC BGC BGC GLC 0.628571 0.733333
52 BMA MAN BMA 0.628571 0.733333
53 BGC BGC BGC 0.628571 0.733333
54 BGC BGC GLC 0.628571 0.733333
55 MTT 0.628571 0.733333
56 CE6 0.628571 0.733333
57 BGC BGC BGC BGC BGC 0.628571 0.733333
58 GLC GAL GAL 0.628571 0.733333
59 CTT 0.628571 0.733333
60 MT7 0.628571 0.733333
61 DXI 0.628571 0.733333
62 GLC BGC GLC 0.628571 0.733333
63 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.628571 0.733333
64 BMA BMA BMA BMA BMA 0.628571 0.733333
65 GLC BGC BGC BGC BGC BGC 0.628571 0.733333
66 BGC GAL NAG GAL FUC FUC 0.62766 0.957447
67 GLC GAL NAG GAL FUC FUC 0.62766 0.957447
68 FUC BGC GAL NAG GAL 0.595745 0.978261
69 NAG GAL NAG 0.576471 0.9375
70 B2G 0.571429 0.733333
71 BGC BMA 0.571429 0.733333
72 GLC GAL 0.571429 0.733333
73 LAT 0.571429 0.733333
74 CBK 0.571429 0.733333
75 MAB 0.571429 0.733333
76 N9S 0.571429 0.733333
77 GLA GLA 0.571429 0.733333
78 BMA GAL 0.571429 0.733333
79 LBT 0.571429 0.733333
80 CBI 0.571429 0.733333
81 BGC GAL 0.571429 0.733333
82 GAL BGC 0.571429 0.733333
83 GLA GAL 0.571429 0.733333
84 MAL 0.571429 0.733333
85 GAL NAG GAL BGC 0.566667 0.957447
86 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.56383 0.9375
87 1GN ACY GAL ACY 1GN BGC GAL BGC 0.56383 0.9375
88 GAL MGC 0.558442 0.957447
89 GAL NGA A2G 0.554217 0.9375
90 SIA GAL BGC NGA GAL 0.548673 0.865385
91 GAL NGA SIA GAL BGC 0.548673 0.865385
92 BGC GAL SIA NGA GAL 0.548673 0.865385
93 GAL NGA GAL BGC SIA 0.548673 0.865385
94 FUC BGC GAL NAG 0.548387 0.978261
95 GAL A2G 0.538462 1
96 GAL NDG 0.538462 1
97 A2G GAL 0.538462 1
98 NDG GAL 0.538462 1
99 GAL NGA 0.538462 1
100 NLC 0.538462 1
101 NAG NAG BMA MAN 0.526316 0.865385
102 BMA BMA GLA BMA BMA 0.52381 0.733333
103 GAL NAG MAN 0.523256 1
104 GLA NAG GAL FUC 0.521739 0.978261
105 GAL NAG GAL FUC 0.521739 0.978261
106 A2G GAL BGC FUC 0.520833 0.978261
107 BMA BMA BMA BMA 0.518519 0.733333
108 GAL BGC NAG GAL 0.516854 1
109 GLC BGC BGC BGC BGC BGC BGC 0.513158 0.733333
110 BGC BGC BGC GLC BGC BGC 0.513158 0.733333
111 GLC GLC GLC BGC 0.511905 0.733333
112 ABD 0.51087 0.977778
113 BGC GAL NAG SIA GAL 0.5 0.849057
114 SIA GAL NAG GAL GLC 0.5 0.849057
115 SIA GAL NAG GAL BGC 0.5 0.849057
116 NAG NAG BMA MAN MAN 0.5 0.9375
117 BGC GLA GAL FUC 0.494382 0.755556
118 LAT GLA 0.493151 0.733333
119 NAG GAL 0.487805 1
120 GAL NAG 0.487805 1
121 BGC GAL SIA SIA GAL NGA 0.487179 0.865385
122 BGC GAL SIA NGA GAL SIA 0.487179 0.865385
123 MAN BMA NAG NAG MAN NAG GAL GAL 0.485714 0.918367
124 NAG MAN MAN MAN NAG GAL NAG GAL 0.485714 0.918367
125 NAG BMA MAN MAN MAN MAN 0.484848 1
126 GAL A2G MBN 0.483516 0.957447
127 GAL TNR 0.483146 0.882353
128 A2G SER GAL 0.483146 0.882353
129 NGA SER GAL 0.483146 0.882353
130 GAL SER A2G 0.483146 0.882353
131 8VZ 0.481481 0.918367
132 NAG MAN BMA NDG MAN NAG GAL 0.477064 0.918367
133 XYT 0.47561 0.6
134 NAG NAG BMA MAN MAN NAG GAL NAG 0.472727 0.918367
135 GAL A2G THR 0.472527 0.882353
136 FUC C4W NAG BMA MAN 0.472222 0.865385
137 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.471154 1
138 BGC BGC BGC XYS BGC BGC 0.468085 0.702128
139 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.468085 0.702128
140 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.468085 0.702128
141 GAL NAG GAL 0.467391 0.957447
142 AAO 0.466019 0.836735
143 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.466019 0.9
144 ARE 0.466019 0.836735
145 NAG BDP NAG BDP NAG BDP NAG 0.464646 0.9
146 NAG MBG 0.464286 0.957447
147 GLA GAL BGC 5VQ 0.463415 0.708333
148 NAG MAN BMA MAN NAG GAL 0.462264 0.9375
149 SIA GAL NGA GAL 0.460177 0.865385
150 GAL SIA NGA GAL 0.460177 0.865385
151 M5G 0.459459 0.9375
152 A2G MBG 0.458824 0.957447
153 MBG A2G 0.458824 0.957447
154 GLA EGA 0.455696 0.73913
155 MMA MAN 0.454545 0.73913
156 DR5 0.454545 0.73913
157 FUC GAL NAG GAL FUC 0.454545 0.957447
158 GLC GAL FUC 0.453488 0.755556
159 P3M 0.453488 0.6
160 8B7 0.453488 0.755556
161 FUC GAL GLC 0.453488 0.755556
162 LAT FUC 0.453488 0.755556
163 GLC GLC XYP 0.453488 0.733333
164 BGC GAL FUC 0.453488 0.755556
165 NPO A2G GAL 0.452632 0.714286
166 GAL A2G NPO 0.452632 0.714286
167 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.451327 0.9375
168 SLT 0.448598 0.918367
169 LB2 0.447368 0.733333
170 NGR 0.447368 0.733333
171 M3M 0.447368 0.733333
172 MAN GLC 0.447368 0.733333
173 G2F BGC BGC BGC BGC BGC 0.447059 0.66
174 NAG BMA 0.447059 0.897959
175 NAG NAG BMA 0.446809 0.865385
176 NAG NDG BMA 0.446809 0.865385
177 SIA SIA GAL NGA GAL 0.443548 0.849057
178 MAN MAN MAN GLC 0.44186 0.733333
179 GLC GLC G6D ACI GLC GLC GLC 0.441176 0.836735
180 BGC BGC XYS BGC 0.44086 0.702128
181 BGC SIA GAL 0.440367 0.9
182 GLA GLC SIA 0.440367 0.9
183 BGC GAL SIA 0.440367 0.9
184 SIA GAL GLC 0.440367 0.9
185 SIA GAL BGC 0.440367 0.9
186 GAL BGC SIA 0.440367 0.9
187 NAG MAN BMA 0.43956 1
188 GAL NDG FUC 0.43956 0.978261
189 FUC NDG GAL 0.43956 0.978261
190 CG3 A2G GAL 0.438776 0.703125
191 GLC GLC AGL HMC GLC 0.438095 0.803922
192 GLC GLC DAF BGC 0.438095 0.803922
193 GLC GLC ACI G6D GLC GLC 0.438095 0.803922
194 ACR GLC GLC GLC 0.438095 0.803922
195 BGC BGC BGC XYS GAL 0.4375 0.702128
196 GAL MBG 0.435897 0.73913
197 M13 0.435897 0.73913
198 MDM 0.435897 0.73913
199 SIA NAG GAL GAL 0.434783 0.849057
200 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.434109 0.833333
201 NAG A2G GAL 0.431579 0.9375
202 NAG NGA 0.430233 0.9375
203 NDG NAG 0.430233 0.9375
204 FUC BGC GAL 0.430233 0.755556
205 GLA GAL GLC NBU 0.430233 0.68
206 NAG A2G 0.430233 0.9375
207 NAG GDL 0.430233 0.9375
208 CBS 0.430233 0.9375
209 CBS CBS 0.430233 0.9375
210 GAC 0.428571 0.87234
211 TXT 0.428571 0.87234
212 NAG BMA NAG MAN MAN NAG NAG 0.427273 0.918367
213 QV4 0.427184 0.836735
214 NAG NAG NDG NAG 0.426966 0.918367
215 NAG NAG NDG 0.426966 0.918367
216 NAG NAG NAG NAG NAG 0.426966 0.918367
217 CTO 0.426966 0.918367
218 NDG NAG NAG NAG 0.426966 0.918367
219 NDG NAG NAG 0.426966 0.918367
220 NAG NAG NAG NDG 0.426966 0.918367
221 NAG NAG NAG NAG NAG NAG 0.426966 0.918367
222 NDG NAG NAG NDG 0.426966 0.918367
223 NAG NAG NAG NAG NDG 0.426966 0.918367
224 NAG NAG NAG NAG NAG NAG NAG NAG 0.426966 0.918367
225 GAL FUC 0.425 0.733333
226 MAG FUC GAL 0.423913 0.9375
227 4U0 0.423423 0.9
228 GLC FUC GAL FUC A2G 0.421569 0.957447
229 BGC FUC GAL FUC A2G 0.421569 0.957447
230 G6S NAG 0.419355 0.725806
231 FUL GAL NAG 0.419355 0.978261
232 FUC GAL NAG 0.419355 0.978261
233 GAL NAG FUC 0.419355 0.978261
234 NDG GAL FUC 0.419355 0.978261
235 NAG GAL FUC 0.419355 0.978261
236 DR2 0.419355 0.978261
237 FUC GAL NDG 0.419355 0.978261
238 NAG MAN MMA 0.419355 0.957447
239 NAG NAG BMA MAN MAN MAN MAN 0.418803 0.865385
240 NAG FUC 0.418605 0.934783
241 ACI GLD GLC GAL 0.418367 0.836735
242 DAF GLC GLC 0.418367 0.836735
243 DAF BGC GLC 0.418367 0.836735
244 GAL BGC SIA NGA 0.416667 0.865385
245 BGC GAL SIA NGA 0.416667 0.865385
246 SIA GAL BGC NGA 0.416667 0.865385
247 QPS 0.415842 0.836735
248 ACR 0.415842 0.836735
249 GAL LOG 0.41573 0.803571
250 DR3 0.414894 0.978261
251 MAL EDO 0.414634 0.702128
252 BMA MAN MAN MAN 0.411765 0.733333
253 GLC GLC XYS 0.411111 0.755556
254 GAL SIA NGA GAL SIA 0.410256 0.865385
255 NAG NAG FUL BMA MAN MAN NAG GAL 0.409836 0.849057
256 BGC BGC BGC FRU 0.409091 0.66
257 FUC C4W NAG BMA MAN MAN NAG 0.408 0.865385
258 BGC BGC BGC XYS BGC XYS GAL 0.407767 0.702128
259 GAL BGC BGC BGC XYS BGC XYS 0.407767 0.702128
260 U63 0.407407 0.673469
261 ACG 0.407407 0.8
262 IGC 0.405172 0.741379
263 LGN 0.405172 0.741379
264 G2I 0.404494 0.76
265 G3I 0.404494 0.76
266 OXZ BGC BGC 0.404494 0.690909
267 A2G GAL NAG FUC 0.403846 0.918367
268 FUC GAL NAG A2G 0.403846 0.918367
269 GLC ACI G6D BGC 0.401961 0.836735
270 GLC G6D ADH GLC 0.401961 0.836735
271 GLC ACI GLD GLC 0.401961 0.836735
272 GLC G6D ACI GLC 0.401961 0.836735
273 FUC C4W NAG BMA 0.401869 0.865385
274 A2G GAL FUC 0.4 0.978261
275 A2G GLA FUC 0.4 0.978261
276 GLC ACI GLD GAL 0.4 0.803922
277 GLC ACI G6D GLC 0.4 0.803922
278 FUC GLA A2G 0.4 0.978261
279 4MU BGC BGC BGC BGC 0.4 0.660377
280 FUC GAL A2G 0.4 0.978261
281 NGA GAL FUC 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 with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 4z3e.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2V0U FMN None
2 5EFW FMN None
3 2Z6C FMN 1.55039
4 1ERB ETR 2.18579
5 3TAY MN0 2.45399
6 1F5F DHT 2.52525
7 3B1Q NOS 2.52525
8 3A51 VDY 2.52525
9 5XDT ZI7 2.5974
10 3OJI PYV 2.6455
11 4WUJ FMN 2.72109
12 6GBV FMN 2.73973
13 4N82 FMN 2.80899
14 1KDK DHT 2.82486
15 5ICE SAH 2.84091
16 5SVV FMN 2.91971
17 3IES M24 3.0303
18 5TUZ SAM 3.0303
19 5TUZ 7L6 3.0303
20 3MF2 AMP 3.0303
21 5X20 NAD 3.0303
22 4Y0X ADP 3.0303
23 4L1F FAD 3.0303
24 4H2X G5A 3.0303
25 4H2W 5GP 3.0303
26 4NBW NAD 3.0303
27 5AE2 FYC 3.53535
28 5AE2 FAD 3.53535
29 1XG5 NAP 3.53535
30 5BVE 4VG 3.53535
31 2ZB4 NAP 3.53535
32 2ZB4 5OP 3.53535
33 3LJU IP9 3.53535
34 5XIO HFG 3.53535
35 1X7D ORN 3.53535
36 4R38 RBF 3.57143
37 4IEN GDP 3.68098
38 5UR6 8KM 3.8674
39 2WKQ FMN 4.0404
40 3TII ANP 4.0404
41 6BXI ANP 4.0404
42 5HCY 60D 4.0404
43 1GQG DCD 4.0404
44 6BFN DL1 4.0404
45 3I8T LBT 4.26829
46 4EES FMN 4.34783
47 1SU2 ATP 4.40252
48 5DKK FMN 4.54545
49 2FB3 GTP 4.54545
50 2VD9 IN5 4.54545
51 1VFS DCS 4.54545
52 2VD9 EPC 4.54545
53 5DJT FMN 4.91803
54 5DJU FMN 4.91803
55 4GCZ FMN 5.05051
56 4FAJ LEU VAL THR LEU VAL PHE VAL 5.05051
57 3P7N FMN 5.05051
58 4O9S 2RY 5.05051
59 4NVQ 2OD 5.05051
60 5XIJ ANP 5.55556
61 5XIJ 873 5.55556
62 3E9I XAH 5.55556
63 1SM4 FAD 5.55556
64 5N9T 8QQ 5.55556
65 2GJN NIS 5.55556
66 2GJN FMN 5.55556
67 5IXH OTP 5.59006
68 1GT4 UNA 5.66038
69 5D48 L96 5.92105
70 2J3M PRI 6.06061
71 2J3M ATP 6.06061
72 1E1O LYS 6.06061
73 5TH5 MET 6.06061
74 1L6O SER LEU LYS LEU MET THR THR VAL 6.31579
75 4HIA FMN 6.81818
76 3A5Z KAA 7.07071
77 3IS2 FAD 7.14286
78 3GZ8 APR 8.02469
79 1QY1 PRZ 8.04598
80 4HVA 4HV 8.08081
81 4IPH 1FJ 8.13008
82 1N9L FMN 9.17431
83 2AZ5 307 9.45946
84 5VAD PRO 9.59596
85 4B7X NAP 9.59596
86 1TT8 PHB 9.7561
87 2PR5 FMN 9.84848
88 6D6L FY4 10
89 3T4L ZEA 10.101
90 3DLG GWE 10.6061
91 2RHQ GAX 11.1111
92 2GMH FAD 12.6263
93 2VBQ BSJ 12.7273
94 2Z6D FMN 13.0769
95 1G51 AMO 14.1414
96 2AG4 OLA 14.6341
97 2AG4 LP3 14.6341
98 5LXT ACP 15.1515
99 4NG2 OHN 17.6991
100 3KJI ADP 18.1818
101 6GG9 FMN 18.5185
102 3H0L ADP 19.1919
103 3IAL PR8 25.2525
104 3T50 FMN 28.9062
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