Receptor
PDB id Resolution Class Description Source Keywords
3LX9 2.04 Å EC: 3.2.1.22 INTERCONVERSION OF HUMAN LYSOSOMAL ENZYME SPECIFICITIES HOMO SAPIENS GLYCOPROTEIN CARBOHYDRATE-BINDING PROTEIN GLYCOSIDASE LYSENZYME (BETA/ALPHA)8 BARREL ENZYME INTERCONVERSION DISEAMUTATION DISULFIDE BOND HYDROLASE LYSOSOME
Ref.: INTERCONVERSION OF THE SPECIFICITIES OF HUMAN LYSOS ENZYMES ASSOCIATED WITH FABRY AND SCHINDLER DISEASE J.BIOL.CHEM. V. 285 21560 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G A:1000;
B:2000;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG A:639;
B:715;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC NAG BMA MAN A:715;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA B:639;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN A:692;
B:692;
Part of Protein;
Part of Protein;
none;
none;
submit data
732.686 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S5Y 2.1 Å EC: 3.2.1.22 PHARMACOLOGICAL CHAPERONING IN HUMAN ALPHA-GALACTOSIDASE HOMO SAPIENS GLYCOPROTEIN CARBOHYDRATE-BINDING PROTEIN GLYCOSIDASE LYSENZYME (BETA/ALPHA)8 BARREL PHARMACOLOGICAL CHAPERONE HYHYDROLASE INHIBITOR COMPLEX
Ref.: THE MOLECULAR BASIS OF PHARMACOLOGICAL CHAPERONING ALPHA-GALACTOSIDASE CHEM.BIOL. V. 18 1521 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3GXP - GLA C6 H12 O6 C([C@@H]1[....
2 3HG5 - GAL C6 H12 O6 C([C@@H]1[....
3 3LX9 - A2G C8 H15 N O6 CC(=O)N[C@....
4 3HG3 - GLA GLC n/a n/a
5 3HG2 - GAL C6 H12 O6 C([C@@H]1[....
6 3S5Y Ki = 39 nM DGJ C6 H13 N O4 C1[C@@H]([....
7 3S5Z Ki = 16 mM GLA C6 H12 O6 C([C@@H]1[....
8 3HG4 - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3GXP - GLA C6 H12 O6 C([C@@H]1[....
2 3HG5 - GAL C6 H12 O6 C([C@@H]1[....
3 3LX9 - A2G C8 H15 N O6 CC(=O)N[C@....
4 3HG3 - GLA GLC n/a n/a
5 3HG2 - GAL C6 H12 O6 C([C@@H]1[....
6 3S5Y Ki = 39 nM DGJ C6 H13 N O4 C1[C@@H]([....
7 3S5Z Ki = 16 mM GLA C6 H12 O6 C([C@@H]1[....
8 3HG4 - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KTC - NGA C8 H15 N O6 CC(=O)N[C@....
2 4DO4 - DJN C8 H16 N2 O4 CC(=O)N[C@....
3 4DO6 - BGC C6 H12 O6 C([C@@H]1[....
4 4DO5 - DGJ C6 H13 N O4 C1[C@@H]([....
5 3H55 - GLA C6 H12 O6 C([C@@H]1[....
6 3H54 - A2G C8 H15 N O6 CC(=O)N[C@....
7 3GXP - GLA C6 H12 O6 C([C@@H]1[....
8 3HG5 - GAL C6 H12 O6 C([C@@H]1[....
9 3LX9 - A2G C8 H15 N O6 CC(=O)N[C@....
10 3HG3 - GLA GLC n/a n/a
11 3HG2 - GAL C6 H12 O6 C([C@@H]1[....
12 3S5Y Ki = 39 nM DGJ C6 H13 N O4 C1[C@@H]([....
13 3S5Z Ki = 16 mM GLA C6 H12 O6 C([C@@H]1[....
14 3HG4 - GAL C6 H12 O6 C([C@@H]1[....
15 1UAS - GLA C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S5Y; Ligand: DGJ; 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: 3s5y.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3S5Y; Ligand: DGJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3s5y.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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