Receptor
PDB id Resolution Class Description Source Keywords
2OYM 1.86 Å EC: 3.2.1.123 ENDO-GLYCOCERAMIDASE II FROM RHODOCOCCUS SP.: FIVE-MEMBERED IMINOCYCLITOL 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
MNI A:600;
B:600;
 Valid;
Valid;
 none;
none;
 Ki = 10 uM
309.361 C15 H23 N3 O4 CN(C)...
NA A:601;
B:601;
 Part of Protein;
Part of Protein;
 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: MNI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MNI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MNI; Similar ligands found: 27
No: Ligand Similarity coefficient
1 IOA 0.9195
2 SBW 0.9167
3 ZX7 0.9163
4 F2B 0.9054
5 ZX8 0.9035
6 E59 0.9023
7 FSB 0.9001
8 E90 0.8942
9 IOC 0.8932
10 WGG 0.8928
11 IOF 0.8901
12 BSB 0.8875
13 4P9 0.8865
14 FFB 0.8862
15 INW 0.8861
16 F7L 0.8784
17 RYZ 0.8767
18 BAI 0.8702
19 E23 0.8693
20 RYX 0.8688
21 INV 0.8658
22 CC2 0.8620
23 L9T 0.8620
24 2ZT 0.8594
25 87F 0.8587
26 JV5 0.8576
27 RM8 0.8566
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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