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 (18)
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 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
7 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
8 3AXH - GLC GLC n/a n/a
9 3AXI - GLC C6 H12 O6 C([C@@H]1[....
10 3A4A - GLC C6 H12 O6 C([C@@H]1[....
11 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
12 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
13 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
14 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
15 4HPH - SUC C12 H22 O11 C([C@@H]1[....
16 2ZID - GLC GLC GLC n/a n/a
17 4M56 - GLO C6 H12 O6 C([C@H]([C....
18 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 DGJ 1 1
2 NOJ 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: 31
This union binding pocket(no: 1) in the query (biounit: 3gbe.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G94 DAF GLC DAF GLC GLC 0.0000262 0.4062 2.23214
2 4S3R 7SA 0.0003545 0.51904 2.68817
3 5GQX GLC GLC GLC GLC GLC GLC GLC 0.01828 0.41386 3.58423
4 5C8L GLC 0.02757 0.40354 3.84615
5 3KDU NKS 0.03862 0.41173 3.97112
6 4TVD BGC 0.00002702 0.52935 5.73477
7 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0002728 0.55231 7.42268
8 2GDV BGC 0.000000003336 0.75568 7.7381
9 4U31 MVP 0.0005444 0.5095 8.78136
10 4W93 3L9 0.0001032 0.54932 10.4839
11 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00004967 0.56866 11.4695
12 1JDC GLC GLC GLC GLC 0.00001266 0.57936 14.2191
13 3CZG GLC 0.000000137 0.62202 15.0538
14 8CGT TM6 0.0001456 0.40147 15.4122
15 3K8L CEY 0.0000005979 0.45033 15.5914
16 3K8L MT7 0.0000008069 0.41257 15.5914
17 3UER BTU 0.0000000003942 0.6607 18.2796
18 3UER TUR 0.001644 0.4862 18.2796
19 5A2B MAL 0.0000006366 0.62009 19.1147
20 5CGM MAL 0.0003738 0.43353 20.6093
21 4E2O ACI G6D GLC ACI G6D BGC 0.000001321 0.48796 22.0264
22 3EDF ACX 0.00000005984 0.50162 25.8065
23 3EDF CE6 0.00000006846 0.489 25.8065
24 1UKQ GLC ACI G6D GLC 0.0001407 0.52874 26.5233
25 3BMW GLC GLC G6D ACI GLC GLC GLC 0.000002484 0.45124 27.0609
26 1QHO ABD 0.000005356 0.61065 27.7778
27 1J0I GLC GLC GLC 0.00000001929 0.61191 28.4946
28 2GVY GLC GLC 0.000001941 0.59192 28.6611
29 1UH4 GLC GLC GLC 0.0000006782 0.43462 29.9283
30 1LWJ ACG 0.0000002665 0.66522 36.0544
31 1VB9 GLC GLC GLC GLC GLC GLC 0.000000125 0.50708 41.9355
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