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
BGC GAL GLA NGA GAL B:1;
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 68 families.
1 1J8R - BGC GAL GLA NGA n/a n/a
2 4Z3E - BGC GAL GLA NGA 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 59 families.
1 1J8R - BGC GAL GLA NGA n/a n/a
2 4Z3E - BGC GAL GLA NGA 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 40 families.
1 1J8R - BGC GAL GLA NGA n/a n/a
2 4Z3E - BGC GAL GLA NGA GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL GLA NGA GAL; Similar ligands found: 171
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL GLA NGA GAL 1 1
2 BGC GAL NAG GAL 0.942857 1
3 BGC GAL NGA GAL 0.887324 1
4 BGC GAL GLA NGA 0.805195 1
5 BGC GAL NAG 0.74026 1
6 BGC GAL NAG GAL FUC 0.732558 0.978261
7 BGC BGC BGC BGC BGC BGC BGC BGC 0.732394 0.733333
8 GLC GAL NAG GAL FUC GLA 0.730337 0.978261
9 BGC GAL GLA 0.676056 0.733333
10 BGC GAL NGA 0.666667 1
11 GLC GAL NAG GAL FUC A2G 0.65625 0.918367
12 GAL NAG GAL NAG GAL 0.650602 0.9375
13 NAG GAL GAL 0.632911 1
14 NAG GAL NAG GAL NAG GAL 0.630952 0.918367
15 NAG GAL NAG GAL 0.630952 0.9375
16 BGC GAL NAG NAG GAL GAL 0.630435 0.9375
17 MAN BMA BMA BMA BMA BMA BMA 0.628571 0.733333
18 GLC GLC GLC GLC BGC GLC GLC 0.628571 0.733333
19 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.628571 0.733333
20 BGC GAL NAG GAL FUC FUC 0.62766 0.957447
21 BGC GAL GLA NGA GAL SIA 0.605505 0.865385
22 BGC FUC GAL NAG GAL 0.595745 0.978261
23 GAL NAG GAL 0.590361 1
24 BMA MAN NAG 0.583333 1
25 NAG GAL NAG 0.576471 0.9375
26 1GN ACY GAL 1GN BGC ACY GAL BGC 0.56383 0.9375
27 MGC GAL 0.558442 0.957447
28 GAL NGA A2G 0.554217 0.9375
29 BGC GAL SIA NGA GAL 0.548673 0.865385
30 BGC FUC GAL NAG 0.548387 0.978261
31 GLA NAG GAL FUC 0.538462 0.978261
32 A2G GAL 0.538462 1
33 NAG GAL 0.538462 1
34 NAG NAG BMA MAN 0.526316 0.865385
35 BMA BMA BMA BMA GLA 0.52381 0.733333
36 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.52381 0.733333
37 MAN NAG GAL 0.523256 1
38 GAL NAG FUC GAL 0.521739 0.978261
39 BGC GAL FUC A2G 0.520833 0.978261
40 BMA BMA BMA BMA 0.518519 0.733333
41 NAG GAL BGC GAL 0.516854 1
42 NAG NAG BMA MAN NAG 0.515464 0.918367
43 BGC BGC BGC BGC BGC 0.513158 0.733333
44 BGC BGC BGC 0.513158 0.733333
45 BGC BGC BGC BGC BGC BGC 0.513158 0.733333
46 GLC BGC BGC BGC 0.513158 0.733333
47 BGC BGC BGC BGC BGC BGC BGC 0.513158 0.733333
48 GLC GLC GLC GLC GLC 0.511905 0.733333
49 BGC GLC GLC GLC 0.511905 0.733333
50 GAL NGA GAL SIA 0.5 0.865385
51 NAG NAG MAN MAN MAN 0.5 0.9375
52 BGC GAL NAG GAL SIA 0.5 0.849057
53 MAN NAG PO4 NGA PO4 0.494624 0.789474
54 BGC GAL FUC GLA 0.494382 0.755556
55 BGC GLA GAL 0.493151 0.733333
56 BGC GAL SIA NGA GAL SIA 0.487179 0.865385
57 NAG BMA MAN MAN NAG GAL NAG GAL 0.485714 0.918367
58 GLC GAL EMB GAL MEC 0.485149 0.75
59 NAG BMA MAN MAN MAN MAN 0.484848 1
60 A2G MBN GAL 0.483516 0.957447
61 G2F SHG BGC BGC 0.481481 0.673469
62 TVD GAL 0.481481 0.918367
63 A2G SER GAL 0.477778 0.882353
64 NDG BMA MAN MAN NAG GAL NAG 0.477064 0.918367
65 BGC GLC AGL GLC GLC GLC 0.473684 0.93617
66 NAG NAG BMA MAN MAN NAG GAL NAG 0.472727 0.918367
67 A2G THR GAL 0.472527 0.882353
68 C4W NAG FUC BMA MAN 0.472222 0.865385
69 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.471154 1
70 BGC BGC BGC BGC BGC XYS 0.468085 0.702128
71 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.468085 0.702128
72 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.468085 0.702128
73 GAL A2G MBN 0.467391 0.9375
74 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.466667 1
75 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.466019 0.9
76 AAO 0.466019 0.836735
77 ARE 0.466019 0.836735
78 NAG BDP NAG BDP NAG BDP NAG 0.464646 0.9
79 MBG NAG 0.464286 0.957447
80 BGC GLC GLC 0.464286 0.733333
81 MAN BMA BMA 0.463415 0.702128
82 BGC 5VQ GAL GLA 0.463415 0.708333
83 BMA MAN MAN NAG GAL NAG 0.462264 0.9375
84 SIA GAL NGA GAL 0.460177 0.865385
85 NDG BMA MAN MAN NAG MAN MAN 0.459459 0.9375
86 MBG A2G 0.458824 0.957447
87 GLC GLC AC1 0.457831 0.851064
88 GAL NAG GAL FUC FUC 0.454545 0.957447
89 MGL GAL 0.454545 0.73913
90 NAG GAL FUC GLA 0.453608 0.978261
91 BGC GAL FUC 0.453488 0.755556
92 GLC GAL BGC FUC 0.453488 0.755556
93 BGC GAL SIA NGA GAL FUC 0.453125 0.865385
94 A2G NPO GAL 0.452632 0.714286
95 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.451327 0.9375
96 GAL GLA 0.447368 0.733333
97 NAG BMA 0.447059 0.897959
98 G2F BGC BGC BGC BGC BGC 0.447059 0.66
99 NAG NAG BMA 0.446809 0.865385
100 BGC BGC BGC XYS BGC XYS 0.446809 0.702128
101 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.445312 0.818182
102 GAL NGA GAL SIA SIA 0.443548 0.849057
103 MAN MAN MAN GLC 0.44186 0.733333
104 GLC GLC GLC G6D ACI GLC GLC 0.441176 0.836735
105 BGC BGC BGC XYS 0.44086 0.702128
106 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.440476 0.717391
107 NAG FUC GAL 0.43956 0.978261
108 MAN MAN M6P 0.438202 0.611111
109 GLC GLC AC1 GLC GLC GLC 0.438095 0.803922
110 GLC GLC G6D GLC ACI GLC 0.438095 0.803922
111 GLC GLC AGL HMC GLC 0.438095 0.803922
112 MBG GAL 0.435897 0.73913
113 GAL NAG GAL SIA 0.434783 0.849057
114 BGC BGC BGC BGC 0.433333 0.733333
115 A2G GAL NAG 0.431579 0.9375
116 GLC NBU GAL GLA 0.430233 0.68
117 GDL NAG 0.430233 0.9375
118 BGC FUC GAL 0.430233 0.755556
119 A2G NAG 0.430233 0.9375
120 GLC BGC FUC GAL 0.430233 0.755556
121 GAL NAG GAL FUC 0.43 0.9375
122 TXT 0.428571 0.87234
123 QV4 0.427184 0.836735
124 NAG NAG NAG NAG NAG NAG NAG NAG 0.426966 0.918367
125 NDG NAG NAG NAG NAG 0.426966 0.918367
126 NAG NAG NAG NAG NAG 0.426966 0.918367
127 NAG NAG NAG NAG NAG NAG 0.426966 0.918367
128 FUC GAL 0.425 0.733333
129 MAN NAG 0.423529 1
130 BGC GAL SIA 0.423423 0.882353
131 BGC XGP 0.421687 0.611111
132 BGC FUC GAL FUC A2G 0.421569 0.957447
133 GLC GLC FRU 0.419355 0.66
134 MMA MAN NAG 0.419355 0.957447
135 NAG GAL NAG GAL SIA 0.419355 0.849057
136 NAG GAL FUC A2G 0.419355 0.978261
137 NAG G6S 0.419355 0.725806
138 NAG NAG BMA MAN MAN MAN MAN 0.418803 0.865385
139 NAG FUC 0.418605 0.956522
140 GAL GLC GLD ACI 0.418367 0.836735
141 BGC GAL SIA NAG 0.416667 0.865385
142 NDG GLA NAG GLC RAM 0.415929 0.918367
143 NDG NAG GLA NAG GLC RAM 0.415929 0.918367
144 BGC BGC BGC XYS XYS GAL GAL 0.415842 0.702128
145 LOG GAL 0.41573 0.803571
146 NAG GAL FUC 0.414894 0.978261
147 GLC EDO GLC 0.414634 0.702128
148 XYS GLC GLC 0.411111 0.755556
149 GLO GLC GLC GLC 0.410526 0.73913
150 GAL SIA NGA GAL SIA 0.410256 0.865385
151 NAG NAG FUL BMA MAN MAN NAG GAL 0.409836 0.849057
152 FRU BGC BGC BGC 0.409091 0.66
153 C4W NAG FUC BMA MAN MAN NAG 0.408 0.865385
154 BGC BGC BGC XYS BGC XYS GAL 0.407767 0.702128
155 ACG 0.407407 0.8
156 NDG GAL 0.406977 0.741379
157 GLC BGC BGC 0.406593 0.73913
158 GLC GLC AGL HMC 0.40566 0.784314
159 NDG GLA GLC NAG GLC RAM 0.405172 0.918367
160 IGC 0.405172 0.741379
161 LGN 0.405172 0.741379
162 G3I 0.404494 0.76
163 BGC OXZ BGC 0.404494 0.690909
164 G2I 0.404494 0.76
165 GLC GLC G6D ADH GLC GLC 0.402174 0.784314
166 GLC BGC G6D ACI 0.401961 0.836735
167 C4W NAG FUC BMA 0.401869 0.865385
168 GLC GLC G6D ACI 0.4 0.803922
169 GPM GLC 0.4 0.6
170 GAL FUC A2G 0.4 0.978261
171 BGC 4MU BGC BGC BGC 0.4 0.660377
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL GLA NGA GAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Z3E; Ligand: BGC GAL GLA NGA 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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