Receptor
PDB id Resolution Class Description Source Keywords
3HG3 1.9 Å EC: 3.2.1.22 HUMAN ALPHA-GALACTOSIDASE CATALYTIC MECHANISM 2. SUBSTRATE B HOMO SAPIENS GLYCOPROTEIN CARBOHYDRATE-BINDING PROTEIN GLYCOSIDASE LYSENZYME (BETA/ALPHA)8 BARREL DISEASE MUTATION DISULFIDE BHYDROLASE LYSOSOME
Ref.: CATALYTIC MECHANISM OF HUMAN ALPHA-GALACTOSIDASE. J.BIOL.CHEM. V. 285 3625 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE A:821;
A:822;
A:823;
A:824;
A:825;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
414.488 C18 H38 O10 C(COC...
NAG A:639;
B:639;
B:715;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1;
 Part of Protein;
 none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN F:1;
C:1;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
732.686 n/a O=C(N...
GLC GLA G:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S5Y 2.11 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 8 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 - GLC GLA 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 8 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 - GLC GLA 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 - GLC GLA 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 (2D)
Ligand no: 1; Ligand: GLC GLA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLA; Similar ligands found: 90
No: Ligand Similarity coefficient
1 GLC GLA 1.0000
2 BGC GLA 0.9860
3 GLC GLC 0.9620
4 BMA GLA 0.9615
5 BGC GLC 0.9547
6 GLC BGC 0.9522
7 BGC BGC 0.9339
8 IFM MAN 0.9315
9 DMJ MAN 0.9199
10 BMA MAN 0.9161
11 MYG 0.9160
12 ZZ1 GAL 0.9101
13 MAN MAN 0.9098
14 Z9N GLC 0.9087
15 VDM 0.9044
16 BQZ 0.9032
17 BGC GAL 0.9013
18 MHD GAL 0.8994
19 GAL BGC 0.8958
20 ZZ1 GLA 0.8957
21 7WD 0.8936
22 XMM 0.8923
23 MMA MAN 0.8908
24 TWJ SDY 0.8903
25 TOP 0.8900
26 GLA BEZ 0.8892
27 DMB 0.8889
28 147 0.8880
29 GLA GAL 0.8880
30 GLC IFM 0.8874
31 MCV 0.8872
32 NOJ BGC 0.8852
33 VXM 0.8849
34 GLC 7LQ 0.8829
35 GAL GLA 0.8824
36 NQK 0.8814
37 DZ1 0.8814
38 NKH 0.8806
39 7D1 MAN 0.8793
40 NBZ GLA 0.8792
41 FE DBH DBH 0.8787
42 TTZ 0.8780
43 MXA 0.8780
44 DSQ 0.8776
45 9FN 0.8765
46 38E 0.8761
47 NAB 0.8755
48 GLA NPO 0.8754
49 GLC DMJ 0.8752
50 NQE 0.8746
51 DGO MAN 0.8741
52 PNA 0.8735
53 MGI 0.8729
54 PNW 0.8725
55 QRP 0.8714
56 1OX 0.8700
57 TQT 0.8699
58 VXP 0.8682
59 BK1 0.8675
60 A0R 0.8671
61 XYP XIM 0.8670
62 7W7 0.8667
63 FL9 0.8666
64 F9W 0.8659
65 6UW 0.8657
66 DZ2 0.8647
67 KTM 0.8646
68 OUG 0.8644
69 DS8 0.8643
70 KTV 0.8641
71 RAM GAD 0.8640
72 YIO GAL 0.8639
73 C4F 0.8636
74 XYS XYS 0.8635
75 NXB 0.8633
76 SGC GLC 0.8629
77 LI4 0.8627
78 GDQ GLC 0.8624
79 T5J 0.8620
80 IW6 0.8620
81 48I 0.8593
82 D09 0.8581
83 VHD 0.8567
84 MA1 GLC 0.8566
85 AEY 0.8558
86 GAT 0.8555
87 ABL 0.8546
88 4YE 0.8540
89 EGA GLA 0.8537
90 YX0 0.8507
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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