Receptor
PDB id Resolution Class Description Source Keywords
4B4R 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF F18 FIMBRIAL ADHES COMPLEX WITH BLOOD GROUP B TYPE 1 HEXASACCHARIDE ESCHERICHIA COLI K-12 CELL ADHESION FIMBRIAE BACTERIAL ADHESINS PROTEIN-CARBOHYINTERACTIONS ABH BLOOD GROUP BINDING
Ref.: STRUCTURAL INSIGHT IN HISTO-BLOOD GROUP BINDING BY FIMBRIAL ADHESIN FEDF. MOL.MICROBIOL. V. 86 82 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC GAL NAG GAL FUC GLA C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
1015.91 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B4Q 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECTIN DOMAIN OF F18 FIMBRIAL ADHES COMPLEX WITH BLOOD GROUP A TYPE 1 HEXASACCHARIDE ESCHERICHIA COLI K-12 CELL ADHESION BACTERIAL ADHESINS PROTEIN-CARBOHYDRATE INTEABH BLOOD GROUP BINDING STEC ETEC SPR MST BSI
Ref.: STRUCTURAL INSIGHT IN HISTO-BLOOD GROUP BINDING BY FIMBRIAL ADHESIN FEDF. MOL.MICROBIOL. V. 86 82 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4B4Q Kd = 1.76 uM GLC GAL NAG GAL FUC A2G n/a n/a
2 4B4R - GLC GAL NAG GAL FUC GLA 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 426 families.
1 4B4Q Kd = 1.76 uM GLC GAL NAG GAL FUC A2G n/a n/a
2 4B4R - GLC GAL NAG GAL FUC GLA 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 322 families.
1 4B4Q Kd = 1.76 uM GLC GAL NAG GAL FUC A2G n/a n/a
2 4B4R - GLC GAL NAG GAL FUC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GAL NAG GAL FUC GLA; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GAL NAG GAL FUC GLA 1 1
2 GLC GAL NAG GAL FUC A2G 0.880435 0.938776
3 BGC GAL NAG GAL FUC 0.831461 1
4 BGC GAL NAG GAL 0.764706 0.978261
5 BGC GAL GLA NGA GAL 0.730337 0.978261
6 BGC GAL FUC GLA 0.729412 0.73913
7 BGC GAL FUC A2G 0.72043 1
8 BGC GAL NAG GAL FUC FUC 0.704082 0.978723
9 NAG GAL FUC GLA 0.666667 1
10 BGC GAL NGA GAL 0.644444 0.978261
11 BGC FUC GAL NAG GAL 0.64 1
12 BGC GAL NAG 0.626374 0.978261
13 GLA NAG GAL FUC 0.621053 1
14 BGC FUC GAL NAG 0.612245 1
15 BGC GAL GLA NGA 0.610526 0.978261
16 BGC FUC GAL FUC A2G 0.606061 0.978723
17 BGC GAL GLA 0.564706 0.717391
18 GAL NAG FUC GAL 0.555556 1
19 GLC GAL BGC FUC 0.544444 0.73913
20 BGC GAL FUC 0.544444 0.73913
21 NAG GAL FUC FUC A2G 0.542857 0.938776
22 NAG FUC GAL FUC A2G 0.542857 0.938776
23 BGC BGC BGC BGC BGC BGC BGC BGC 0.539326 0.717391
24 NAG GAL GAL 0.537634 0.978261
25 BGC GAL NAG NAG GAL GAL 0.53271 0.958333
26 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.527778 0.92
27 GAL NAG GAL NAG GAL 0.525253 0.958333
28 NAG GAL NAG GAL NAG GAL 0.525253 0.938776
29 NAG GAL NAG GAL 0.525253 0.958333
30 GAL NAG GAL FUC 0.524272 0.958333
31 GAL NAG GAL FUC FUC 0.519231 0.978723
32 NAG GAL FUC 0.515464 1
33 BGC GAL SIA NGA GAL FUC 0.515152 0.884615
34 GLC BGC FUC GAL 0.505495 0.73913
35 BGC FUC GAL 0.505495 0.73913
36 NAG GAL FUC A2G 0.505155 1
37 BGC GAL NGA 0.5 0.978261
38 NAG GAL NAG 0.494949 0.958333
39 NAG FUC GAL 0.494845 1
40 RAM MAN GLA ABE RAM MAN GLA ABE 0.491071 0.714286
41 GAL FUC A2G 0.484848 1
42 RAM MAN GLA ABE RAM MAN GLA 0.478632 0.714286
43 GAL FUC GAL 0.478261 0.73913
44 NAG NAG BMA MAN NAG 0.477064 0.938776
45 1GN ACY GAL 1GN BGC ACY GAL BGC 0.477064 0.958333
46 BGC GAL GLA NGA GAL SIA 0.476562 0.884615
47 GAL NAG GAL 0.474747 0.978261
48 C4W NAG FUC BMA MAN 0.466102 0.884615
49 BGC GAL SIA NGA GAL 0.465116 0.884615
50 NAG FUC 0.462366 0.978261
51 NDG FUC GAL FUC 0.460784 0.978723
52 NAG GAL FUC FUC 0.460784 0.978723
53 GAL NGA A2G 0.459184 0.958333
54 HSH A2G FUC 0.458716 0.836364
55 NAG GAL 0.456522 0.978261
56 MGC GAL 0.456522 0.978723
57 HSH GLA FUC 0.455446 0.648148
58 MAN BMA BMA BMA BMA BMA BMA 0.454545 0.717391
59 GLC GLC GLC GLC BGC GLC GLC 0.454545 0.717391
60 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.454545 0.717391
61 RAM MAN GLA TYV RAM GLC MAN GLA TYV 0.452991 0.714286
62 NAG BMA MAN MAN NAG GAL NAG GAL 0.452991 0.938776
63 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.452174 0.978261
64 GLA NAG FUC GAL 0.449541 0.978723
65 RAM MAN GLA ABE 0.448598 0.729167
66 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.448276 0.978261
67 MAG GAL FUC FUC 0.446602 0.958333
68 MAG FUC GAL FUC 0.446602 0.958333
69 NDG BMA MAN MAN NAG GAL NAG 0.446281 0.938776
70 NAG NAG BMA MAN 0.445455 0.884615
71 NDG BMA MAN MAN NAG MAN MAN 0.442623 0.958333
72 NAG NAG BMA MAN MAN NAG GAL NAG 0.442623 0.938776
73 BMA MAN NAG 0.441176 0.978261
74 A2G GAL 0.44086 0.978261
75 BGC GAL NAG GAL SIA 0.43609 0.867925
76 MAN NAG GAL 0.435644 0.978261
77 GAL NGA GAL SIA 0.432 0.884615
78 MAN NAG PO4 NGA PO4 0.429907 0.807018
79 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.42963 0.793103
80 MAG SGA FUC 0.427273 0.730159
81 GLC BGC G6D ACI 0.427273 0.82
82 NDG GLA NAG GLC RAM 0.42623 0.938776
83 NDG NAG GLA NAG GLC RAM 0.42623 0.938776
84 NAG NAG MAN MAN MAN 0.426087 0.958333
85 NAG BMA MAN MAN MAN MAN 0.424779 0.978261
86 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.424 0.958333
87 MAN MAN MAN GLC 0.42268 0.717391
88 BMA MAN MAN NAG GAL NAG 0.420168 0.958333
89 NAG NAG FUL BMA MAN MAN NAG GAL 0.419847 0.867925
90 A2G MBN GAL 0.419048 0.9375
91 GLC BGC BGC BGC 0.417582 0.717391
92 BGC BGC BGC 0.417582 0.717391
93 BGC BGC BGC BGC BGC BGC BGC 0.417582 0.717391
94 BGC BGC BGC BGC BGC BGC 0.417582 0.717391
95 BGC BGC BGC BGC BGC 0.417582 0.717391
96 NDG GLA GLC NAG GLC RAM 0.416 0.938776
97 MAG FUC SGA 0.414414 0.692308
98 GLC GAL EMB GAL MEC 0.413793 0.736842
99 BGC GAL SIA NGA GAL SIA 0.413534 0.884615
100 BGC GLC AGL GLC GLC GLC 0.412844 0.916667
101 GLC GLC GLC G6D ACI GLC GLC 0.412281 0.82
102 TVD GAL 0.410526 0.938776
103 ARE 0.410256 0.82
104 AAO 0.410256 0.82
105 GAL NGA GAL SIA SIA 0.408759 0.867925
106 C4W NAG FUC BMA MAN MAN NAG 0.407407 0.884615
107 ACG 0.40678 0.82
108 NAG GAL BGC GAL 0.40566 0.978261
109 GLC GLC AGL HMC 0.405172 0.769231
110 MMA MAN NAG 0.403846 0.978723
111 C4W NAG FUC BMA 0.401709 0.884615
112 A2G SER GAL 0.4 0.865385
113 GLC GLC G6D ACI 0.4 0.788462
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GAL NAG GAL FUC GLA; 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 : 4B4Q; Ligand: GLC GAL NAG GAL FUC A2G; 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: 4b4q.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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