Receptor
PDB id Resolution Class Description Source Keywords
1UKT 2.2 Å EC: 2.4.1.19 CRYSTAL STRUCTURE OF Y100L MUTANT CYCLODEXTRIN GLUCANOTRANSF COMPEXED WITH AN ACARBOSE BACILLUS SP. CGTASE ACARBOSE CARBOHYDRATE/PROTEIN INTERACTION TRANSFER
Ref.: EFFECTS OF ESSENTIAL CARBOHYDRATE/AROMATIC STACKING INTERACTION WITH TYR100 AND PHE259 ON SUBSTRATE BIN CYCLODEXTRIN GLYCOSYLTRANSFERASE FROM ALKALOPHILIC SP. 1011 J.BIOCHEM.(TOKYO) V. 134 881 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:687;
A:688;
B:689;
B:690;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
GAL GLC GLD ACI C:1;
D:1;
 Valid;
Valid;
 none;
none;
 ic50 > 5600 uM
648.632 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UKQ 2 Å EC: 2.4.1.19 CRYSTAL STRUCTURE OF CYCLODEXTRIN GLUCANOTRANSFERASE COMPLEX PSEUDO-MALTOTETRAOSE DERIVED FROM ACARBOSE BACILLUS SP. CGTASE ACARBOSE CARBOHYDRATE-PROTEIN COMPLEX TRANSFERASE
Ref.: EFFECTS OF ESSENTIAL CARBOHYDRATE/AROMATIC STACKING INTERACTION WITH TYR100 AND PHE259 ON SUBSTRATE BIN CYCLODEXTRIN GLYCOSYLTRANSFERASE FROM ALKALOPHILIC SP. 1011 J.BIOCHEM.(TOKYO) V. 134 881 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1I75 - NOJ C6 H13 N O4 C1[C@@H]([....
2 1V3M - GAL C6 H12 O6 C([C@@H]1[....
3 1V3L - GLC GLC GLD ACI n/a n/a
4 1UKT ic50 > 5600 uM GAL GLC GLD ACI n/a n/a
5 1UKQ ic50 = 0.33 uM GLC BGC G6D ACI n/a n/a
6 1DED - BGC GLC AC1 n/a n/a
7 1UKS ic50 = 3300 uM GLC GAL GLD ACI n/a n/a
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1I75 - NOJ C6 H13 N O4 C1[C@@H]([....
2 1V3M - GAL C6 H12 O6 C([C@@H]1[....
3 1V3L - GLC GLC GLD ACI n/a n/a
4 1UKT ic50 > 5600 uM GAL GLC GLD ACI n/a n/a
5 1UKQ ic50 = 0.33 uM GLC BGC G6D ACI n/a n/a
6 1DED - BGC GLC AC1 n/a n/a
7 1UKS ic50 = 3300 uM GLC GAL GLD ACI n/a n/a
8 1CXH - GLC GLC GLC GLC n/a n/a
9 1CGV - GLC GLC n/a n/a
10 1EO5 - GLC GLC GLC n/a n/a
11 1DTU - GLC GLC n/a n/a
12 1OT1 - BGC GLC GLC GLC n/a n/a
13 1KCL - GLC C6 H12 O6 C([C@@H]1[....
14 1CXI - GLC GLC n/a n/a
15 1D3C - GLC GLC n/a n/a
16 1CGY - GLC GLC n/a n/a
17 1PJ9 - GLC C6 H12 O6 C([C@@H]1[....
18 1EO7 - GLC GLC GLC n/a n/a
19 1CXK - GLC GLC n/a n/a
20 2CXG - GLC G6D ACI GLC n/a n/a
21 1CXE - GLC GLC GLC GLC n/a n/a
22 1KCK - GLC G6D ADH GLC n/a n/a
23 1OT2 - BGC GLC GLC GLC n/a n/a
24 1PEZ - BGC GLC n/a n/a
25 1CDG - GLC GLC n/a n/a
26 3BMW - GLC GLC GLC G6D ACI GLC GLC n/a n/a
27 5CGT - GLC C6 H12 O6 C([C@@H]1[....
28 9CGT - Z9E 4SG GLC 4SG GLC n/a n/a
29 8CGT - 4SG GLC 4SG GLC 4SG GLC n/a n/a
30 1CGU - GLC GLC n/a n/a
31 3CGT - GLC GLC GLC GLC GLC GLC GLC n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1I75 - NOJ C6 H13 N O4 C1[C@@H]([....
2 1V3M - GAL C6 H12 O6 C([C@@H]1[....
3 1V3L - GLC GLC GLD ACI n/a n/a
4 1UKT ic50 > 5600 uM GAL GLC GLD ACI n/a n/a
5 1UKQ ic50 = 0.33 uM GLC BGC G6D ACI n/a n/a
6 1DED - BGC GLC AC1 n/a n/a
7 1UKS ic50 = 3300 uM GLC GAL GLD ACI n/a n/a
8 1CXH - GLC GLC GLC GLC n/a n/a
9 1CGV - GLC GLC n/a n/a
10 1EO5 - GLC GLC GLC n/a n/a
11 1DTU - GLC GLC n/a n/a
12 1OT1 - BGC GLC GLC GLC n/a n/a
13 1KCL - GLC C6 H12 O6 C([C@@H]1[....
14 1CXI - GLC GLC n/a n/a
15 1D3C - GLC GLC n/a n/a
16 1CGY - GLC GLC n/a n/a
17 1PJ9 - GLC C6 H12 O6 C([C@@H]1[....
18 1EO7 - GLC GLC GLC n/a n/a
19 1CXK - GLC GLC n/a n/a
20 2CXG - GLC G6D ACI GLC n/a n/a
21 1CXE - GLC GLC GLC GLC n/a n/a
22 1KCK - GLC G6D ADH GLC n/a n/a
23 1OT2 - BGC GLC GLC GLC n/a n/a
24 1PEZ - BGC GLC n/a n/a
25 1CDG - GLC GLC n/a n/a
26 1QHP - GLC GLC n/a n/a
27 1QHO - GLC GLC n/a n/a
28 3BMW - GLC GLC GLC G6D ACI GLC GLC n/a n/a
29 5CGT - GLC C6 H12 O6 C([C@@H]1[....
30 9CGT - Z9E 4SG GLC 4SG GLC n/a n/a
31 8CGT - 4SG GLC 4SG GLC 4SG GLC n/a n/a
32 1CGU - GLC GLC n/a n/a
33 3CGT - GLC GLC GLC GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL GLC GLD ACI; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL GLC GLD ACI 1 1
2 BGC DAF 0.927536 1
3 BGC G6D GLC ACI G6D ACI 0.896104 0.957447
4 BGC GLC AC1 GLC GLC GLC AC1 0.896104 0.957447
5 GLC GLC GLC DAF DAF 0.896104 0.957447
6 GLC GLC GLC G6D ACI GLC GLC 0.759036 1
7 GLC BGC G6D ACI 0.710843 1
8 BGC GLC AC1 GLC AC1 0.632653 0.882353
9 BGC GLC DAF GLC GLC GLC DAF 0.632653 0.882353
10 BGC GLC AGL GLC GLC GLC 0.616279 0.895833
11 GLC GLC GLC AC1 0.577778 0.877551
12 GLC GLC GLC GLC GLC GLC AC1 0.577778 0.877551
13 TXT 0.561798 0.955556
14 GLC GLC G6D GLC ACI GLC 0.546392 0.877551
15 GLC GLC AC1 GLC GLC GLC 0.546392 0.877551
16 GLC GLC AGL HMC GLC 0.546392 0.877551
17 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.546392 0.823529
18 GLC GLC AC1 0.538462 0.933333
19 GLC AC1 GLC AC1 0.525253 0.843137
20 GLC GLC G6D GLC ACI G6D ACI 0.525253 0.843137
21 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.525253 0.843137
22 BGC GLC AGL GLC HMC AGL 0.52 0.823529
23 MAN BMA BMA BMA BMA BMA BMA 0.506667 0.733333
24 GLC GLC GLC GLC BGC GLC GLC 0.506667 0.733333
25 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.506667 0.733333
26 GLC GLC G6D ACI 0.505155 0.877551
27 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.5 0.755556
28 BGC BGC BGC BGC BGC BGC BGC BGC 0.487805 0.733333
29 BMA BMA BMA BMA 0.452381 0.695652
30 BGC GLC AC1 0.443396 0.877551
31 BGC GAL FUC 0.44186 0.755556
32 GLC GAL BGC FUC 0.44186 0.755556
33 BGC GAL GLA 0.439024 0.733333
34 BGC GAL NGA 0.433333 0.836735
35 BGC GLC GLC GLC 0.431818 0.733333
36 GLC GLC GLC GLC GLC 0.431818 0.733333
37 BGC BGC BGC XYS 0.430108 0.73913
38 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.426966 0.733333
39 BMA BMA BMA BMA GLA 0.426966 0.733333
40 BGC Z9D 0.425 0.755556
41 BGC GAL GLA NGA 0.42268 0.836735
42 BGC GAL FUC GLA 0.419355 0.755556
43 BGC GAL GLA NGA GAL 0.418367 0.836735
44 BGC GAL NGA GAL 0.414894 0.836735
45 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.412371 0.73913
46 BGC BGC BGC BGC BGC XYS 0.412371 0.73913
47 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.412371 0.73913
48 ARE 0.401869 0.836735
49 AAO 0.401869 0.836735
50 MAN BMA BMA 0.4 0.73913
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL GLC GLD ACI; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UKQ; Ligand: GLC GLC G6D ACI; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1ukq.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5A2B GLC GLC 45.8753
2 4E2O BGC G6D GLC ACI G6D ACI 46.4758
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