Receptor
PDB id Resolution Class Description Source Keywords
3GBE 1.7 Å EC: 5.4.99.11 CRYSTAL STRUCTURE OF THE ISOMALTULOSE SYNTHASE SMUA FROM PROTAMINOBACTER RUBRUM IN COMPLEX WITH THE INHIBITOR DEOXYN PROTAMINOBACTER RUBRUM SUCROSE ISOMERASE GLYCOSIDE HYDROLASE PROTAMINOBACTER RUBRDEOXYNOJIRIMYCIN COMPLEX ISOMERASE
Ref.: STRUCTURAL DETERMINANTS OF PRODUCT SPECIFICITY OF S ISOMERASES FEBS LETT. V. 583 1964 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:8002;
A:8005;
A:8006;
A:8007;
A:8008;
A:8009;
A:8010;
A:8011;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FLC A:9000;
Invalid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
NOJ A:8000;
Valid;
none;
Ki = 10 uM
163.172 C6 H13 N O4 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GBE 1.7 Å EC: 5.4.99.11 CRYSTAL STRUCTURE OF THE ISOMALTULOSE SYNTHASE SMUA FROM PROTAMINOBACTER RUBRUM IN COMPLEX WITH THE INHIBITOR DEOXYN PROTAMINOBACTER RUBRUM SUCROSE ISOMERASE GLYCOSIDE HYDROLASE PROTAMINOBACTER RUBRDEOXYNOJIRIMYCIN COMPLEX ISOMERASE
Ref.: STRUCTURAL DETERMINANTS OF PRODUCT SPECIFICITY OF S ISOMERASES FEBS LETT. V. 583 1964 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
7 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
8 4HPH - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZCE - MTT C24 H42 O21 C([C@@H]1[....
2 5ZCC - MAL C12 H22 O11 C([C@@H]1[....
3 5ZCD - MLR C18 H32 O16 C([C@@H]1[....
4 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
5 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
7 2PWF - BGC C6 H12 O6 C([C@@H]1[....
8 2PWE - SUC C12 H22 O11 C([C@@H]1[....
9 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
10 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
11 4M56 - GLO C6 H12 O6 C([C@H]([C....
12 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 3AXH - GLC GLC n/a n/a
14 3AXI - GLC C6 H12 O6 C([C@@H]1[....
15 3A4A - GLC C6 H12 O6 C([C@@H]1[....
16 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
17 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
18 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - SUC C12 H22 O11 C([C@@H]1[....
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOJ; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ 1 1
2 DGJ 1 1
3 DMJ 1 1
4 IMR 0.703704 0.853659
5 EDG 0.703704 0.853659
6 1AB 0.703704 0.853659
7 LDU 0.703704 0.853659
8 HQ6 0.454545 0.765957
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GBE; Ligand: NOJ; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3gbe.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2GDV BGC 7.7381
2 1JG9 GLC 15.7706
3 3UER TUR 18.2796
4 3UER BTU 18.2796
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