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 1 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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[....
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 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[....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JF4; Ligand: VDM; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 2jf4.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZGJ RMN 0.009293 0.42308 1.34771
2 2F6D ACR 0.005701 0.41666 1.62602
3 4KTP BGC 0.007709 0.43247 1.68224
4 1LF9 ACR 0.001822 0.40723 2.42991
5 1M6P M6P 0.01109 0.42381 2.63158
6 3TTY GLA 0.01405 0.41401 3.73832
7 1ULV ACR 0.001524 0.41035 3.73832
8 1GAH ACR 0.007479 0.41126 4.85981
9 3WIR BGC 0.003657 0.44765 5.60748
10 3QRY DMJ 0.01193 0.42218 5.86854
11 3W7T BMA 0.0000008014 0.54569 13.8318
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