Receptor
PDB id Resolution Class Description Source Keywords
5Z66 1.8 Å EC: 3.2.1.28 STRUCTURE OF PERIPLASMIC TREHALASE FROM DIAMONDBACK MOTH GUT COMPLEXED WITH VALIDOXYLAMINE ENTEROBACTER CLOACAE TREHALASE FROM INSECT GUT BACTERIUM INHIBITOR VALIDOXYLAMINSTRUCTURE HYDROLASE
Ref.: MECHANISTIC INSIGHTS INTO ENZYMATIC CATALYSIS BY TR FROM THE INSECT GUT ENDOSYMBIONT ENTEROBACTER CLOAC FEBS J. V. 286 1700 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:608;
A:604;
A:602;
A:601;
A:605;
A:603;
A:607;
A:606;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
VDM A:609;
 Valid;
 none;
 submit data
335.35 C14 H25 N O8 C1[C@...
GOL A:610;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Z66 1.8 Å EC: 3.2.1.28 STRUCTURE OF PERIPLASMIC TREHALASE FROM DIAMONDBACK MOTH GUT COMPLEXED WITH VALIDOXYLAMINE ENTEROBACTER CLOACAE TREHALASE FROM INSECT GUT BACTERIUM INHIBITOR VALIDOXYLAMINSTRUCTURE HYDROLASE
Ref.: MECHANISTIC INSIGHTS INTO ENZYMATIC CATALYSIS BY TR FROM THE INSECT GUT ENDOSYMBIONT ENTEROBACTER CLOAC FEBS J. V. 286 1700 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5Z66 - VDM C14 H25 N O8 C1[C@@H]([....
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 : 5Z66; 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: 5z66.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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