Receptor
PDB id Resolution Class Description Source Keywords
2OSX 1.1 Å EC: 3.2.1.123 ENDO-GLYCOCERAMIDASE II FROM RHODOCOCCUS SP.: GANGLIOSIDE GM RHODOCOCCUS SP. (ALPHA/BETA)8 (TIM) BARREL HYDROLASE
Ref.: STRUCTURAL AND MECHANISTIC ANALYSES OF ENDO-GLYCOCE II, A MEMBRANE-ASSOCIATED FAMILY 5 GLYCOSIDASE IN T AND GM3 GANGLIOSIDE-BOUND FORMS. J.BIOL.CHEM. V. 282 14300 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:608;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA A:604;
A:605;
A:606;
A:607;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
BGC 16C GAL SIA B:1;
 Valid;
 none;
 submit data
913.985 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OYL 1.8 Å EC: 3.2.1.123 ENDO-GLYCOCERAMIDASE II FROM RHODOCOCCUS SP.: CELLOBIOSE-LIK IMIDAZOLE COMPLEX RHODOCOCCUS SP. (ALPHA/BETA)8 (TIM) BARREL HYDROLASE
Ref.: THE STRUCTURAL BASIS OF GLYCOSIDASE INHIBITION BY FIVE-MEMBERED IMINOCYCLITOLS: THE CLAN A GLYCOSIDE ENDOGLYCOCERAMIDASE AS A MODEL SYSTEM. ANGEW.CHEM.INT.ED.ENGL. V. 46 4474 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2OYL Ki = 0.5 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
2 2OSX - BGC 16C GAL SIA n/a n/a
3 2OYM Ki = 10 uM MNI C15 H23 N3 O4 CN(C)c1ccc....
4 2OYK Ki = 5 uM 9MR C12 H23 N O8 C1[C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2OYL Ki = 0.5 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
2 2OSX - BGC 16C GAL SIA n/a n/a
3 2OYM Ki = 10 uM MNI C15 H23 N3 O4 CN(C)c1ccc....
4 2OYK Ki = 5 uM 9MR C12 H23 N O8 C1[C@@H]([....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2OYL Ki = 0.5 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
2 2OSX - BGC 16C GAL SIA n/a n/a
3 2OYM Ki = 10 uM MNI C15 H23 N3 O4 CN(C)c1ccc....
4 2OYK Ki = 5 uM 9MR C12 H23 N O8 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC 16C GAL SIA; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC 16C GAL SIA 1 1
2 BGC 18C GAL SIA 0.937984 1
3 BGC 18C GAL SIA NGA GAL 0.78 1
4 NAG GAL SIA 0.586466 0.83871
5 IGC 0.583942 0.903226
6 LGN 0.583942 0.903226
7 BGC 18C GAL 0.571429 0.903226
8 BGC GAL GLA NGA GAL SIA 0.568493 0.83871
9 BGC GAL SIA SIA 0.5625 0.854839
10 NAG GAL NGC 0.557143 0.83871
11 NGA GAL SIA 0.553957 0.822581
12 GAL NGA GAL SIA 0.553191 0.83871
13 MAG FUC GAL SIA 0.537931 0.809524
14 BGC CEQ GAL SLB NGA GAL SIA SIA 0.536585 0.823529
15 A2G GAL SIA 0.532847 0.83871
16 GLC GAL NGC 0.532374 0.806452
17 BGC GAL SIA NGA GAL SIA 0.530201 0.83871
18 NAG FUC GAL SIA 0.527397 0.83871
19 GAL NAG FUC GAL SIA 0.526667 0.83871
20 NGS GAL SIA 0.524138 0.684211
21 GAL NGA GAL SIA SIA 0.522876 0.854839
22 GAL SIA NGA GAL SIA 0.520833 0.83871
23 NDG GAL SIA SIA 0.506849 0.887097
24 NGA POL GAL NGC AZI 0.506579 0.75
25 BGC GAL SIA NGA GAL 0.506579 0.83871
26 GAL SIA NGA GAL SIA SIA 0.496774 0.854839
27 NAG GAL SIA SIA 0.496599 0.854839
28 BGC GAL SIA NGA GAL FUC 0.490683 0.83871
29 NGS FUC GLA SIA 0.484076 0.684211
30 BGC GAL SIA NAG 0.483444 0.83871
31 SIA GAL NGA GAL 0.47973 0.83871
32 CEQ BGC NGA GAL SIA SIA 0.476471 0.867647
33 NAG GAL PKM 0.47619 0.854839
34 MBG NGC 0.470588 0.793651
35 Z3Q GAL 5N6 0.464516 0.797101
36 BGC GAL NAG GAL SIA 0.462025 0.854839
37 GAL SIA SIA 0.461538 0.854839
38 BGC GAL SIA NGA SIA 0.460123 0.854839
39 GAL SIA NGA GAL 0.46 0.854839
40 03F 0.459854 0.870968
41 SLF 0.457143 0.74026
42 EIS 0.457143 0.74026
43 2FG SIA 0.455882 0.757576
44 NAG GAL NAG GAL SIA 0.455696 0.854839
45 GAL SIA NGA 0.452055 0.83871
46 BGC GAL SIA 0.452055 0.822581
47 CIS 0.447552 0.74026
48 NAG 2FG SIA 0.445946 0.787879
49 GAL 5N6 0.442857 0.83871
50 0SG 0.414966 0.727273
51 GAL NAG GAL SIA 0.412903 0.854839
52 BGC SPH GAL OCA 0.402685 0.84375
53 NAG GAL 5N6 0.401274 0.870968
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC 16C 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 : 2OYL; Ligand: IDC; 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: 2oyl.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2OYL; Ligand: IDC; 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: 2oyl.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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