Receptor
PDB id Resolution Class Description Source Keywords
2JF4 2.2 Å EC: 3.2.1.28 FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH VALIDOXYLAMINE ESCHERICHIA COLI FAMILY 37 HYDROLASE INHIBITOR TREHALASE GLYCOSIDE HYDROLASE PERIPLASMIC GLYCOSIDASE VALIDOXYLAMINE
Ref.: MOLECULAR BASIS FOR TREHALASE INHIBITION REVEALED BY THE STRUCTURE OF TREHALASE IN COMPLEX WITH POTENT INHIBITORS. ANGEW.CHEM.INT.ED.ENGL. V. 46 4115 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VDM A:1548;
 Valid;
 none;
 Kd = 7 nM
335.35 C14 H25 N O8 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JF4 2.2 Å EC: 3.2.1.28 FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH VALIDOXYLAMINE ESCHERICHIA COLI FAMILY 37 HYDROLASE INHIBITOR TREHALASE GLYCOSIDE HYDROLASE PERIPLASMIC GLYCOSIDASE VALIDOXYLAMINE
Ref.: MOLECULAR BASIS FOR TREHALASE INHIBITION REVEALED BY THE STRUCTURE OF TREHALASE IN COMPLEX WITH POTENT INHIBITORS. ANGEW.CHEM.INT.ED.ENGL. V. 46 4115 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2JJB Ki = 12 nM 3CU GLC n/a n/a
2 2JF4 Kd = 7 nM VDM C14 H25 N O8 C1[C@@H]([....
3 2WYN Ki = 2.8 uM LG9 GLC n/a n/a
4 2JG0 Kd = 15 nM TTZ C13 H22 N2 O9 S C([C@@H]1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JJB Ki = 12 nM 3CU GLC n/a n/a
2 2JF4 Kd = 7 nM VDM C14 H25 N O8 C1[C@@H]([....
3 2WYN Ki = 2.8 uM LG9 GLC n/a n/a
4 2JG0 Kd = 15 nM TTZ C13 H22 N2 O9 S C([C@@H]1[....
5 5Z66 - VDM C14 H25 N O8 C1[C@@H]([....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JJB Ki = 12 nM 3CU GLC n/a n/a
2 2JF4 Kd = 7 nM VDM C14 H25 N O8 C1[C@@H]([....
3 2WYN Ki = 2.8 uM LG9 GLC n/a n/a
4 2JG0 Kd = 15 nM TTZ C13 H22 N2 O9 S C([C@@H]1[....
5 5Z66 - VDM C14 H25 N O8 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VDM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 VDM 1 1
2 VDO 0.65625 0.77551
Similar Ligands (3D)
Ligand no: 1; Ligand: VDM; Similar ligands found: 15
No: Ligand Similarity coefficient
1 GLC GLC 0.9677
2 3CU GLC 0.9356
3 LG9 GLC 0.9134
4 BGC GLC 0.9087
5 Z9N GLC 0.9085
6 GLC GLA 0.9044
7 TTZ 0.8956
8 OTU 0.8927
9 GLC BGC 0.8915
10 BMA GLA 0.8888
11 BGC GLA 0.8873
12 DGO Z61 0.8637
13 5F7 0.8630
14 ZEL MAN 0.8589
15 IFM BGC 0.8585
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JF4; Ligand: VDM; 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: 2jf4.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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