Receptor
PDB id Resolution Class Description Source Keywords
2JG0 1.5 Å EC: 3.2.1.28 FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH 1- THIATREHAZOLIN ESCHERICHIA COLI FAMILY 37 HYDROLASE INHIBITOR TREHALASE GLYCOSIDE HYDROLPERIPLASMIC GLYCOSIDASE 1-THIATREHAZOLIN
Ref.: MOLECULAR BASIS FOR TREHALASE INHIBITION REVEALED B STRUCTURE OF TREHALASE IN COMPLEX WITH POTENT INHIB 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
TTZ A:1548;
 Valid;
 none;
 Kd = 15 nM
382.387 C13 H22 N2 O9 S C([C@...
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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: TTZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TTZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TTZ; Similar ligands found: 9
No: Ligand Similarity coefficient
1 3CU GLC 0.8973
2 VDM 0.8956
3 Z9N GLC 0.8886
4 BMA MAN 0.8841
5 BGC GLA 0.8782
6 GLC GLA 0.8780
7 GLC GLC 0.8780
8 LG9 GLC 0.8676
9 GLC BGC 0.8542
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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