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 RECEPTOR ESCHERICHIA COLI PAG ADHESIN GBO4 STRUCTURAL GENOMICS PSI PROTEIN STRUCTUINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG SPROTEIN
Ref.: STRUCTURAL BASIS OF THE INTERACTION OF THE PYELONEP 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
BGC GAL GLA NGA B:1;
 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 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; Similar ligands found: 186
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL GLA NGA 1 1
2 BGC GAL NAG 0.927536 1
3 BGC GAL NGA 0.842857 1
4 BGC GAL GLA NGA GAL 0.805195 1
5 BGC GAL NAG GAL 0.753247 1
6 BMA MAN NAG 0.736842 1
7 NAG GAL NAG 0.727273 0.9375
8 BGC GAL NGA GAL 0.705128 1
9 GLC GAL NAG GAL FUC A2G 0.698925 0.918367
10 BGC BGC BGC BGC BGC BGC BGC BGC 0.694444 0.733333
11 GAL NAG GAL NAG GAL 0.679012 0.9375
12 BGC FUC GAL NAG 0.662791 0.978261
13 NAG GAL NAG GAL 0.658537 0.9375
14 NAG GAL NAG GAL NAG GAL 0.658537 0.918367
15 BGC GAL NAG NAG GAL GAL 0.655556 0.9375
16 BGC GAL NAG GAL FUC 0.644444 0.978261
17 NAG NAG BMA MAN NAG 0.640449 0.918367
18 BGC GAL GLA 0.638889 0.733333
19 BGC GAL FUC A2G 0.629214 0.978261
20 GAL NAG GAL 0.617284 1
21 GLC GAL NAG GAL FUC GLA 0.610526 0.978261
22 MBG NAG 0.605263 0.957447
23 BGC FUC GAL NAG GAL 0.602151 0.978261
24 NAG GAL GAL 0.6 1
25 BGC GAL NAG GAL FUC FUC 0.6 0.957447
26 GAL NGA A2G 0.6 0.9375
27 MBG A2G 0.597403 0.957447
28 GLC GLC GLC GLC BGC GLC GLC 0.591549 0.733333
29 MAN BMA BMA BMA BMA BMA BMA 0.591549 0.733333
30 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.591549 0.733333
31 GDL NAG 0.564103 0.9375
32 MAN NAG 0.558442 1
33 NAG NAG NAG NAG NAG 0.555556 0.918367
34 NAG NAG NAG NAG NAG NAG 0.555556 0.918367
35 NDG NAG NAG NAG NAG 0.555556 0.918367
36 NAG NAG NAG NAG NAG NAG NAG NAG 0.555556 0.918367
37 NDG BMA MAN MAN NAG GAL NAG 0.553398 0.918367
38 NAG NAG BMA MAN 0.548387 0.865385
39 NAG NAG BMA MAN MAN NAG GAL NAG 0.548077 0.918367
40 MAN NAG GAL 0.547619 1
41 MMA MAN NAG 0.541176 0.957447
42 BMA MAN MAN NAG GAL NAG 0.54 0.9375
43 NDG BMA MAN MAN NAG MAN MAN 0.533333 0.9375
44 BGC GAL GLA NGA GAL SIA 0.526316 0.865385
45 A2G NAG 0.525 0.9375
46 BMA BMA BMA BMA 0.525 0.733333
47 NAG NAG MAN MAN MAN 0.520408 0.9375
48 BGC GAL NAG GAL SIA 0.517241 0.849057
49 BGC FUC GAL FUC A2G 0.515789 0.957447
50 BGC GAL SIA NAG 0.508929 0.865385
51 NAG GAL 0.506329 1
52 NAG BMA MAN MAN NAG GAL NAG GAL 0.504854 0.918367
53 GAL FUC A2G 0.5 0.978261
54 BMA BMA BMA BMA GLA 0.494118 0.733333
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.494118 0.733333
56 GAL NGA 0.493976 0.93617
57 NAG GAL BGC GAL 0.488889 1
58 NAG BDP NAG BDP NAG BDP NAG 0.484536 0.9
59 MAN MAN MAN NAG NAG 0.484211 0.9375
60 BGC GLC GLC GLC 0.482353 0.733333
61 GLC GLC GLC GLC GLC 0.482353 0.733333
62 BGC BGC BGC BGC BGC BGC BGC 0.480519 0.733333
63 GLC BGC BGC BGC 0.480519 0.733333
64 BGC BGC BGC BGC BGC BGC 0.480519 0.733333
65 BGC BGC BGC 0.480519 0.733333
66 BGC BGC BGC BGC BGC 0.480519 0.733333
67 NAG NAG NAG NAG 0.477778 0.849057
68 NAG NAG NAG NAG NAG NAG NAG 0.477778 0.849057
69 NAG NAG NAG 0.477778 0.849057
70 C4W NAG FUC BMA MAN 0.476636 0.865385
71 NDG NAG 0.47619 0.918367
72 BMA Z4Y NAG 0.473684 0.978261
73 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.468468 0.9375
74 NAG NAG BMA MAN MAN NAG NAG 0.468468 0.849057
75 NAG NAG BMA 0.467391 0.865385
76 Z3Q NGA 0.467391 0.762712
77 AMU NAG 0.467391 0.9
78 GLC GLC AC1 0.463415 0.851064
79 GAL NAG FUC GAL 0.463158 0.978261
80 GLA NAG GAL FUC 0.463158 0.978261
81 MAN MAN NAG 0.461538 0.957447
82 NAG BMA MAN MAN MAN MAN 0.46 1
83 BGC GLA GAL 0.459459 0.733333
84 C4W NAG FUC BMA MAN MAN NAG 0.458333 0.865385
85 ARE 0.456311 0.836735
86 AAO 0.456311 0.836735
87 NAG FUC GAL FUC A2G 0.455446 0.918367
88 NAG GAL FUC FUC A2G 0.455446 0.918367
89 BGC GAL SIA NGA SIA 0.452381 0.849057
90 A2G GAL NAG 0.451613 0.9375
91 TVD GAL 0.451219 0.918367
92 A2G GAL 0.451219 1
93 G2F SHG BGC BGC 0.451219 0.673469
94 NAG NGO 0.450549 0.849057
95 BGC GAL FUC GLA 0.450549 0.755556
96 BGC GAL SIA NGA GAL 0.45 0.865385
97 BGC GLC AGL GLC GLC GLC 0.447917 0.93617
98 TXT 0.447917 0.87234
99 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.447619 1
100 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.447154 0.775862
101 GAL NAG 0.447059 1
102 SN5 SN5 0.447059 0.803922
103 GLC GAL EMB GAL MEC 0.446602 0.75
104 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.445783 0.717391
105 1GN ACY GAL 1GN BGC ACY GAL BGC 0.445545 0.9375
106 NDG NAG GLA NAG GLC RAM 0.445455 0.918367
107 NDG GLA NAG GLC RAM 0.445455 0.918367
108 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.443396 1
109 NAG NAG BMA BMA 0.443299 0.833333
110 BGC BGC BGC BGC BGC XYS 0.442105 0.702128
111 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.442105 0.702128
112 Z4S NAG NAG 0.442105 0.849057
113 NAG NOJ NAG NAG 0.442105 0.803571
114 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.442105 0.702128
115 NAG NOJ NAG 0.442105 0.818182
116 BGC GAL FUC 0.44186 0.755556
117 GLC GAL BGC FUC 0.44186 0.755556
118 C4W NAG FUC BMA MAN MAN NAG NAG 0.441667 0.865385
119 NGT NAG 0.44086 0.775862
120 NAG NAG NAG TMX 0.44086 0.775862
121 GAL 2NA NAG 0.439252 0.882353
122 YZ0 MAN MAN NAG MAN 0.436893 0.957447
123 GUM 0.436893 0.803571
124 AH0 NAG 0.43617 0.833333
125 BGC GLC GLC 0.435294 0.733333
126 NAG NAG BMA MAN MAN MAN MAN 0.434783 0.865385
127 NAG GAL NAG GAL SIA 0.434426 0.849057
128 2F8 0.434211 0.893617
129 MAG 0.434211 0.893617
130 MGC GAL 0.433735 0.957447
131 MAN BMA BMA 0.433735 0.702128
132 NDG GLA GLC NAG GLC RAM 0.433628 0.918367
133 3QL 0.433333 0.865385
134 BGC BGC BGC XYS 0.430108 0.702128
135 NM9 NAG 0.430108 0.882353
136 GAL NAG GAL FUC FUC 0.43 0.957447
137 AMV NAG AMU NAG 0.43 0.882353
138 NAG NGT NAG 0.428571 0.762712
139 6Y2 0.428571 0.703125
140 UMG 0.428571 0.803571
141 MAN MAN M6P 0.426966 0.611111
142 GAL NGA GAL SIA 0.426087 0.865385
143 HSH A2G FUC 0.425743 0.818182
144 MA8 0.425287 0.843137
145 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.425 0.833333
146 NAG ASN NAG BMA MAN MAN NAG NAG 0.425 0.818182
147 NAG GAL GLC NAG GLC RAM 0.424242 0.9375
148 MGL GAL 0.423077 0.73913
149 MAN NAG PO4 NGA PO4 0.42268 0.789474
150 GAL GLC GLD ACI 0.42268 0.836735
151 BGC BGC BGC XYS BGC XYS 0.421053 0.702128
152 BDP NPO NDG BDP NDG 0.419643 0.703125
153 NAG BMA 0.418605 0.897959
154 BGC GAL SIA NGA GAL SIA 0.418033 0.865385
155 AO3 0.417476 0.692308
156 GLC GLC GLC G6D ACI GLC GLC 0.417476 0.836735
157 QV4 0.417476 0.836735
158 NAA AMI NAA 0.417476 0.692308
159 BGC 5VQ GAL GLA 0.416667 0.708333
160 GAL GLA 0.415584 0.733333
161 GLC GLC G6D GLC ACI GLC 0.415094 0.803922
162 GLC GLC AC1 GLC GLC GLC 0.415094 0.803922
163 GLC GLC AGL HMC GLC 0.415094 0.803922
164 NAG GAL FUC GLA 0.414141 0.978261
165 LEC NGA 0.414141 0.703125
166 MAN MAN MAN GLC 0.413793 0.733333
167 NAG NAG FUL BMA MAN MAN NAG GAL 0.413223 0.849057
168 GN1 0.4125 0.75
169 NG1 0.4125 0.75
170 ACG 0.411215 0.8
171 BGC XGP 0.409639 0.611111
172 NAG GAL FUC A2G 0.408602 0.978261
173 NAG G6S 0.408602 0.725806
174 7SA 0.407407 0.803922
175 C4W NAG FUC BMA MAN NAG 0.40678 0.865385
176 BGC BGC BGC BGC 0.406593 0.733333
177 C4W NAG FUC BMA 0.40566 0.865385
178 MBG GAL 0.405063 0.73913
179 3YW 0.404762 0.913043
180 GLC NBU GAL GLA 0.402299 0.68
181 G2F BGC BGC BGC BGC BGC 0.402299 0.66
182 MMA MAN NAG MAN NAG NAG 0.401961 0.9
183 GAL SIA NGA 0.401786 0.865385
184 BGC GAL SIA 0.401786 0.882353
185 BGC GAL SIA NGA GAL FUC 0.401515 0.865385
186 NAG AH0 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL GLA NGA; 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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