Receptor
PDB id Resolution Class Description Source Keywords
5F8R 2.44 Å NON-ENZYME: BINDING BLOOD GROUP ANTIGEN BINDING ADHESIN BABA OF HELICOBACTER PYL S831 IN COMPLEX WITH BLOOD GROUP H LEWIS B HEXASACCHARIDE HELICOBACTER PYLORI ADHESIN LECTIN NANOBODY COMPLEX CELL ADHESION
Ref.: STRUCTURAL INSIGHTS INTO POLYMORPHIC ABO GLYCAN BIN HELICOBACTER PYLORI. CELL HOST MICROBE V. 19 55 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL NAG GAL FUC FUC F:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
999.916 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F7N 2.28 Å NON-ENZYME: BINDING BLOOD GROUP ANTIGEN BINDING ADHESIN BABA OF HELICOBACTER PYL 17875 IN COMPLEX WITH BLOOD GROUP A LEWIS B PENTASACCHARIDE HELICOBACTER PYLORI ADHESIN LECTIN NANOBODY COMPLEX CELL ADHESION
Ref.: STRUCTURAL INSIGHTS INTO POLYMORPHIC ABO GLYCAN BIN HELICOBACTER PYLORI. CELL HOST MICROBE V. 19 55 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5F7N - NAG GAL FUC FUC A2G n/a n/a
2 5F9A - GLC GAL NAG GAL FUC FUC n/a n/a
3 5F8R - BGC GAL NAG GAL FUC FUC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5F7N - NAG GAL FUC FUC A2G n/a n/a
2 5F9A - GLC GAL NAG GAL FUC FUC n/a n/a
3 5F8R - BGC GAL NAG GAL FUC FUC n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5F7N - NAG GAL FUC FUC A2G n/a n/a
2 5F9A - GLC GAL NAG GAL FUC FUC n/a n/a
3 5F8R - BGC GAL NAG GAL FUC FUC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL NAG GAL FUC FUC; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL NAG GAL FUC FUC 1 1
2 BGC GAL NAG GAL FUC 0.840909 0.978723
3 GAL NAG GAL FUC FUC 0.764045 1
4 GLC GAL NAG GAL FUC GLA 0.704082 0.978723
5 GLC GAL NAG GAL FUC A2G 0.669903 0.959184
6 GAL NAG FUC GAL 0.663043 0.978723
7 BGC GAL NAG GAL 0.655556 0.957447
8 BGC FUC GAL NAG GAL 0.646465 0.978723
9 MAG GAL FUC FUC 0.644444 0.979167
10 BGC GAL FUC 0.642857 0.723404
11 GLC GAL BGC FUC 0.642857 0.723404
12 GLA NAG GAL FUC 0.62766 0.978723
13 BGC GAL GLA NGA GAL 0.62766 0.957447
14 NAG GAL FUC FUC 0.626374 1
15 BGC GAL NAG 0.615385 0.957447
16 MAG FUC GAL FUC 0.608696 0.979167
17 BGC FUC GAL NAG 0.602041 0.978723
18 BGC GAL GLA NGA 0.6 0.957447
19 NAG GAL FUC A2G 0.593407 0.978723
20 NDG FUC GAL FUC 0.591398 1
21 BGC GAL FUC A2G 0.59 0.978723
22 BGC GAL SIA NGA GAL FUC 0.554688 0.903846
23 BGC GAL FUC GLA 0.553191 0.723404
24 NAG GAL FUC 0.553191 0.978723
25 BGC GAL NGA GAL 0.547368 0.957447
26 GLA NAG FUC GAL 0.539216 0.958333
27 NAG NAG BMA MAN NAG 0.538462 0.959184
28 BGC GAL NAG NAG GAL GAL 0.537736 0.938776
29 BGC GAL GLA 0.534884 0.702128
30 NAG FUC GAL 0.531915 0.978723
31 NAG GAL NAG GAL 0.530612 0.938776
32 NAG GAL NAG GAL NAG GAL 0.530612 0.959184
33 GAL NAG GAL NAG GAL 0.530612 0.938776
34 GAL NAG GAL FUC 0.529412 0.938776
35 NAG GAL GAL 0.526882 0.957447
36 NAG GAL FUC GLA 0.524752 0.978723
37 NAG NON FUC GAL FUC 0.513761 0.854545
38 BGC BGC BGC BGC BGC BGC BGC BGC 0.511111 0.702128
39 NAG GAL FUC FUC A2G 0.504673 0.959184
40 MAG FUC SGA 0.5 0.707692
41 NAG GAL NAG 0.5 0.938776
42 NAG BMA MAN MAN NAG GAL NAG GAL 0.495575 0.959184
43 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.495495 0.957447
44 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.491071 0.957447
45 BGC FUC GAL FUC A2G 0.490566 1
46 BGC GAL NGA 0.489583 0.957447
47 MAG SGA FUC 0.485714 0.71875
48 GAL NAG FUC GAL SIA 0.480315 0.903846
49 GAL NAG GAL 0.479592 0.957447
50 GLC BGC FUC GAL 0.478261 0.723404
51 BGC FUC GAL 0.478261 0.723404
52 NAG FUC GAL FUC A2G 0.477064 0.959184
53 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.475 0.938776
54 NDG BMA MAN MAN NAG GAL NAG 0.474576 0.959184
55 MAN MAN MAN GLC 0.473118 0.702128
56 NAG NAG BMA MAN MAN NAG GAL NAG 0.470588 0.959184
57 C4W NAG FUC BMA MAN 0.470085 0.903846
58 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.464286 0.94
59 MAG FUC G4S 0.462264 0.707692
60 NDG BMA MAN MAN NAG MAN MAN 0.458333 0.938776
61 NAG NAG FUL BMA MAN MAN NAG GAL 0.456693 0.886792
62 NDG GAL FUC FUC 0.456311 0.92
63 MAN NAG GAL 0.454545 0.957447
64 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.454545 0.810345
65 BGC GAL NAG GAL SIA 0.450382 0.886792
66 MMA MAN NAG 0.45 0.958333
67 NAG NAG BMA MAN 0.449541 0.867925
68 BMA MAN MAN NAG GAL NAG 0.448276 0.938776
69 BGC GAL SIA NGA GAL 0.446154 0.903846
70 BGC GAL GLA NGA GAL SIA 0.446154 0.903846
71 NAG GAL 0.445652 0.957447
72 GAL FUC A2G 0.445545 0.978723
73 NAG NAG BMA MAN MAN MAN MAN 0.443548 0.867925
74 C4W NAG FUC BMA MAN MAN NAG NAG 0.438462 0.903846
75 NAG FUC 0.43617 0.957447
76 XYS GAL FUC 0.434343 0.708333
77 RAM MAN GLA ABE RAM MAN GLA 0.433333 0.734694
78 C4W NAG FUC BMA MAN MAN NAG 0.431818 0.903846
79 BMA MAN NAG 0.431373 0.957447
80 NAG NAG MAN MAN MAN 0.429825 0.938776
81 GLC GLC GLC GLC BGC GLC GLC 0.426966 0.702128
82 MAN BMA BMA BMA BMA BMA BMA 0.426966 0.702128
83 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.426966 0.702128
84 BGC GAL SIA NGA GAL SIA 0.416667 0.903846
85 NAG BMA MAN MAN MAN MAN 0.415929 0.957447
86 OPM MAN MAN 0.411765 0.62963
87 MAG FUC GAL SIA 0.410853 0.867925
88 ACG 0.410256 0.84
89 NAG GAL BGC GAL 0.409524 0.957447
90 NDG NAG GLA NAG GLC RAM 0.406504 0.959184
91 NDG GLA NAG GLC RAM 0.406504 0.959184
92 GAL FUC GAL 0.40625 0.723404
93 C4W NAG FUC BMA MAN NAG GAL 0.40625 0.810345
94 GAL NGA A2G 0.405941 0.938776
95 C4W NAG FUC BMA 0.405172 0.903846
96 NAG NAG BMA MAN MAN NAG NAG 0.404762 0.886792
97 1GN ACY GAL 1GN BGC ACY GAL BGC 0.403509 0.938776
98 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.401709 0.792453
99 GAL NGA GAL SIA 0.401575 0.903846
100 TVD GAL 0.4 0.92
101 NAG FUC GAL SIA 0.4 0.903846
102 MGC GAL 0.4 0.958333
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL NAG GAL FUC FUC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GAL NAG GAL FUC FUC 0.9100
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F7N; Ligand: NAG GAL FUC 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: 5f7n.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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