Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE A:813;
B:810;
B:811;
B:812;
B:815;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
414.488 C18 H38 O10 C(COC...
ACY B:842;
B:843;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
DGJ A:801;
B:802;
Valid;
Valid;
none;
none;
Ki = 39 nM
163.172 C6 H13 N O4 C1[C@...
EDO B:814;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAG B:639;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC NAG A:715;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA B:715;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA XYP A:692;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG FUC NAG BMA XYP MAN MAN A:639;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA XYP MAN B:692;
Invalid;
none;
submit data n/a n/a n/a n/a
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: DGJ; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ 1 1
2 DGJ 1 1
3 DMJ 1 1
4 IMR 0.703704 0.853659
5 EDG 0.703704 0.853659
6 1AB 0.703704 0.853659
7 LDU 0.703704 0.853659
8 HQ6 0.454545 0.765957
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
APoc FAQ
Feedback