Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:603;
A:604;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IDC A:600;
B:600;
Valid;
Valid;
none;
none;
Ki = 0.5 uM
362.332 C14 H22 N2 O9 c1cn2...
NA A:601;
A:602;
B:601;
B:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
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: IDC; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MVL BMA 1 1
2 IDC 1 1
3 MVL 0.460317 0.872727
4 RZM 0.426471 0.689655
5 NOJ GLC 0.416667 0.639344
6 GLC DMJ 0.416667 0.639344
7 ABL 0.410959 0.672131
8 BGC GLA GAL 0.402985 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: IDC; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BMA MVL 0.9413
2 BGC BGC 0.9405
3 GLC BGC 0.9364
4 GLC GLC 0.9300
5 SGC BGC 0.9299
6 SHG BGC 0.9290
7 GCS GCS 0.9274
8 BGC GAL 0.9233
9 MGL SGC 0.9229
10 MGL GAL 0.9155
11 BMA BGC 0.9138
12 GLC GAL 0.9114
13 BGC Z9D 0.9081
14 EQV 0.9036
15 PA1 GCS 0.8976
16 BMA GAL 0.8974
17 NOY BGC 0.8972
18 ZT2 0.8969
19 9MR 0.8939
20 NOJ BGC 0.8930
21 BMA BMA 0.8921
22 IFM BGC 0.8918
23 XYP XIM 0.8813
24 BGC OXZ 0.8811
25 MYG 0.8811
26 NAG BDP 0.8801
27 ISX 0.8777
28 LOX XYP 0.8758
29 FL9 0.8752
30 BEM BEM 0.8713
31 LAM 0.8702
32 GS1 GS1 0.8685
33 XYP XYP 0.8682
34 BGC XGP 0.8667
35 FXE 0.8650
36 IFM BMA 0.8632
37 SCG 0.8608
38 MXA 0.8592
39 NAG GC4 0.8592
40 IMV 0.8556
41 C5Q 0.8536
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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