Receptor
PDB id Resolution Class Description Source Keywords
2JJB 1.9 Å EC: 3.2.1.28 FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH CA O-ALPHA-GLUCOPYRANOSE ESCHERICHIA COLI HYDROLASE GLYCOSIDASE GLYCOSIDE HYDROLASE
Ref.: TOTAL SYNTHESES OF CASUARINE AND ITS 6-O-ALPHA-GLUC COMPLEMENTARY INHIBITION TOWARDS GLYCOSIDE HYDROLAS GH31 AND GH37 FAMILIES. CHEMISTRY V. 15 1627 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CU GLC A:1547;
B:1545;
C:1546;
D:1547;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 12 nM
368.359 n/a O(C1C...
EDO A:1561;
B:1554;
C:1559;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:1549;
A:1550;
A:1551;
A:1552;
A:1553;
A:1554;
A:1555;
A:1556;
A:1557;
A:1558;
A:1559;
A:1560;
B:1547;
B:1548;
B:1549;
B:1550;
B:1551;
B:1552;
B:1553;
C:1548;
C:1549;
C:1550;
C:1551;
C:1552;
C:1553;
C:1554;
C:1555;
C:1556;
C:1557;
C:1558;
D:1549;
D:1550;
D:1551;
D:1552;
D:1553;
D:1554;
D:1555;
D:1556;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: 3CU GLC; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3CU GLC 1 1
2 LG9 GLC 0.677966 0.980769
3 MAN MAN 0.483333 0.615385
4 ISX 0.446154 0.703704
5 GLC IFM 0.439394 0.709091
6 MAN G63 0.426471 0.767857
7 GLC DMJ 0.41791 0.811321
8 RZM 0.40625 0.807692
9 NOK GAL 0.4 0.693548
Similar Ligands (3D)
Ligand no: 1; Ligand: 3CU GLC; Similar ligands found: 5
No: Ligand Similarity coefficient
1 VDM 0.9356
2 GLC GLC 0.9110
3 TTZ 0.8973
4 Z9N GLC 0.8583
5 OTU 0.8540
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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