Receptor
PDB id Resolution Class Description Source Keywords
6FX3 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PHOLIOTA SQUARROSA LECTIN IN COMPLEX WI DODECASACCHARIDE PHOLIOTA SQUARROSA LECTIN DODECASACCHARIDE SUGAR BINDING PROTEIN
Ref.: RECOGNITION OF COMPLEX CORE-FUCOSYLATED N-GLYCANS B LECTIN. ANGEW. CHEM. INT. ED. ENGL. V. 57 10178 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG C:1;
 Valid;
 none;
 submit data
1940.76 n/a O=C(N...
C4W NAG FUC BMA MAN NAG GAL SIA D:1;
 Valid;
 Atoms found MORE than expected: % Diff = 1.037;
 submit data
1575.42 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FX2 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PHOLIOTA SQUARROSA LECTIN IN COMPLEX WI DECASACCHARIDE PHOLIOTA SQUARROSA LECTIN DECASACCHARIDE SUGAR BINDING PROTEIN
Ref.: RECOGNITION OF COMPLEX CORE-FUCOSYLATED N-GLYCANS B LECTIN. ANGEW. CHEM. INT. ED. ENGL. V. 57 10178 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6FX2 - C4W NAG FUC BMA MAN NAG GAL n/a n/a
2 6FX3 - C4W NAG FUC BMA MAN NAG GAL SIA n/a n/a
3 6FX1 - C4W NAG FUC BMA MAN NAG n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 6A87 - FUC C6 H12 O5 C[C@H]1[C@....
2 6FX2 - C4W NAG FUC BMA MAN NAG GAL n/a n/a
3 6FX3 - C4W NAG FUC BMA MAN NAG GAL SIA n/a n/a
4 6FX1 - C4W NAG FUC BMA MAN NAG n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6A87 - FUC C6 H12 O5 C[C@H]1[C@....
2 6FX2 - C4W NAG FUC BMA MAN NAG GAL n/a n/a
3 6FX3 - C4W NAG FUC BMA MAN NAG GAL SIA n/a n/a
4 6FX1 - C4W NAG FUC BMA MAN NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 1 1
2 C4W NAG FUC BMA MAN NAG GAL SIA 0.895833 1
3 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.737931 0.95082
4 C4W NAG FUC BMA MAN NAG GAL 0.643836 0.95082
5 C4W NAG FUC BMA MAN MAN NAG NAG 0.614379 0.822581
6 BGC GAL NAG GAL SIA 0.602564 0.868852
7 C4W NAG FUC BMA MAN MAN NAG 0.596154 0.822581
8 NAG GAL NAG GAL SIA 0.596154 0.868852
9 C4W NAG FUC BMA MAN NAG 0.558442 0.822581
10 NAG NAG FUL BMA MAN MAN NAG GAL 0.53125 0.809524
11 NAG NAG BMA MAN MAN NAG GAL NAG 0.525974 0.803279
12 BGC GAL SIA 0.519737 0.836066
13 NDG BMA MAN MAN NAG GAL NAG 0.519481 0.803279
14 NAG ASN NAG BMA MAN MAN NAG NAG 0.512346 0.84127
15 NAG NAG BMA MAN MAN NAG NAG 0.5 0.809524
16 BGC GAL SIA NGA GAL FUC 0.49711 0.852459
17 BMA MAN MAN NAG GAL NAG 0.490196 0.786885
18 NAG BMA MAN MAN NAG GAL NAG GAL 0.487013 0.803279
19 BGC GAL SIA NAG 0.481707 0.852459
20 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.48125 0.786885
21 GAL NAG GAL SIA 0.478261 0.868852
22 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.475904 0.825397
23 NAG GAL 5N6 0.475309 0.854839
24 NDG BMA MAN MAN NAG MAN MAN 0.46875 0.786885
25 C4W NAG FUC BMA MAN 0.468354 0.822581
26 NAG NAG BMA MAN MAN MAN MAN 0.457317 0.793651
27 BGC GAL SIA NGA SIA 0.451977 0.83871
28 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.449438 0.870968
29 BGC GAL SIA NGA GAL 0.44186 0.852459
30 C4W NAG FUC BMA 0.43871 0.822581
31 GAL SIA NGA 0.434783 0.852459
32 BGC GAL GLA NGA GAL SIA 0.433526 0.852459
33 YZ0 MAN MAN NAG MAN 0.432258 0.741935
34 A2G THR ALA PRO GLY GLY NAG SIA 0.430693 0.710526
35 NDG NAG GLA NAG GLC RAM 0.429448 0.803279
36 NDG GLA NAG GLC RAM 0.429448 0.803279
37 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.427673 0.737705
38 GAL NAG FUC GAL SIA 0.425287 0.852459
39 MAN MAN MAN NAG NAG 0.423841 0.786885
40 NAG GAL SIA SIA 0.422619 0.868852
41 NAG NAG MAN MAN MAN 0.420382 0.786885
42 NAG NAG BMA MAN NAG 0.419355 0.803279
43 NGS FUC GLA SIA 0.41573 0.716216
44 NAG FUC GAL SIA 0.415205 0.852459
45 MAG FUC GAL SIA 0.415205 0.822581
46 NDG GAL SIA SIA 0.414201 0.84127
47 NDG GLA GLC NAG GLC RAM 0.413174 0.803279
48 BGC GAL SIA NGA GAL SIA 0.411429 0.852459
49 BGC 18C GAL SIA NGA GAL 0.408867 0.757143
50 GAL NGA GAL SIA 0.408284 0.852459
51 GAL SIA NGA GAL 0.408284 0.868852
52 SIA GAL NGA GAL 0.408284 0.852459
53 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.403727 0.737705
54 NGS GAL SIA 0.403509 0.716216
55 NAG GAL SIA 0.402439 0.852459
Ligand no: 2; Ligand: C4W NAG FUC BMA MAN NAG GAL SIA; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 C4W NAG FUC BMA MAN NAG GAL SIA 1 1
2 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.895833 1
3 C4W NAG FUC BMA MAN NAG GAL 0.719697 0.95082
4 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.636986 0.95082
5 BGC GAL NAG GAL SIA 0.590604 0.868852
6 C4W NAG FUC BMA MAN NAG 0.587413 0.822581
7 NAG GAL NAG GAL SIA 0.583893 0.868852
8 BGC GAL SIA 0.568345 0.836066
9 C4W NAG FUC BMA MAN MAN NAG 0.532468 0.822581
10 C4W NAG FUC BMA MAN MAN NAG NAG 0.519481 0.822581
11 NAG GAL 5N6 0.506667 0.854839
12 GAL NAG GAL SIA 0.5 0.868852
13 NAG NAG FUL BMA MAN MAN NAG GAL 0.496774 0.809524
14 BGC GAL SIA NGA GAL FUC 0.490909 0.852459
15 C4W NAG FUC BMA 0.478873 0.822581
16 BGC GAL SIA NAG 0.474359 0.852459
17 BGC GAL SIA NGA GAL 0.450617 0.852459
18 C4W NAG FUC BMA MAN 0.450331 0.822581
19 BGC GAL SIA NGA SIA 0.443787 0.83871
20 GAL SIA NGA 0.443709 0.852459
21 BMA MAN MAN NAG GAL NAG 0.442953 0.786885
22 SIA GAL NGA GAL 0.433121 0.852459
23 NAG NAG BMA MAN MAN NAG GAL NAG 0.432258 0.803279
24 NAG GAL SIA SIA 0.43038 0.868852
25 NDG BMA MAN MAN NAG GAL NAG 0.425806 0.803279
26 GAL NAG FUC GAL SIA 0.424242 0.852459
27 GAL SIA NGA GAL 0.424051 0.868852
28 NAG ASN NAG BMA MAN MAN NAG NAG 0.423313 0.84127
29 A2G THR ALA PRO GLY GLY NAG SIA 0.42268 0.710526
30 NGS FUC GLA SIA 0.422619 0.716216
31 MAG FUC GAL SIA 0.42236 0.822581
32 NAG FUC GAL SIA 0.42236 0.852459
33 NDG GAL SIA SIA 0.421384 0.84127
34 NAG BMA MAN MAN NAG GAL NAG GAL 0.421053 0.803279
35 NDG NAG GLA NAG GLC RAM 0.419355 0.803279
36 NDG GLA NAG GLC RAM 0.419355 0.803279
37 BGC GAL SIA NGA GAL SIA 0.418182 0.852459
38 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.417722 0.786885
39 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.416185 0.870968
40 BGC GAL GLA NGA GAL SIA 0.415663 0.852459
41 GAL NGA GAL SIA 0.415094 0.852459
42 GAL SIA 0.414286 0.819672
43 NGS GAL SIA 0.409938 0.716216
44 NAG GAL SIA 0.409091 0.852459
45 NAG NAG BMA MAN MAN NAG NAG 0.408805 0.809524
46 BGC 18C GAL SIA NGA GAL 0.407216 0.757143
47 NDG GLA GLC NAG GLC RAM 0.402516 0.803279
48 NAG GAL NGC 0.4 0.822581
Similar Ligands (3D)
Ligand no: 1; Ligand: C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: C4W NAG FUC BMA MAN NAG GAL SIA; 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 : 6FX2; Ligand: C4W NAG FUC BMA MAN NAG 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: 6fx2.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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