Receptor
PDB id Resolution Class Description Source Keywords
1DED 2 Å EC: 2.4.1.19 CRYSTAL STRUCTURE OF ALKALOPHILIC ASPARAGINE 233-REPLACED CY GLUCANOTRANSFERASE COMPLEXED WITH AN INHIBITOR, ACARBOSE, AR ESOLUTION BACILLUS SP. CYCLODEXTRIN GLUCANOTRANSFERASE CGTASE ACARBOSE TRANSFERA
Ref.: CRYSTAL STRUCTURE OF ALKALOPHILIC ASPARAGINE 233-RE CYCLODEXTRIN GLUCANOTRANSFERASE COMPLEXED WITH AN I ACARBOSE, AT 2.0 A RESOLUTION. J.BIOCHEM.(TOKYO) V. 127 383 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:5001;
A:5003;
B:5002;
B:5004;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
BGC GLC AC1 C:1;
D:1;
E:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
646.616 n/a O(CC1...
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: BGC GLC AC1; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC AC1 1 1
2 GLC GLC GLC GLC GLC GLC AC1 0.744444 1
3 GLC GLC GLC AC1 0.744444 1
4 GLC GLC G6D GLC ACI G6D ACI 0.676768 0.959184
5 GLC AC1 GLC AC1 0.676768 0.959184
6 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.676768 0.959184
7 BGC GLC AC1 GLC AC1 0.62037 0.921569
8 BGC GLC DAF GLC GLC GLC DAF 0.62037 0.921569
9 GLC GLC AC1 GLC GLC GLC 0.586538 1
10 GLC GLC AGL HMC GLC 0.586538 1
11 GLC GLC G6D GLC ACI GLC 0.586538 1
12 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.586538 0.938776
13 GLC GLC G6D ACI 0.578431 1
14 BGC GLC AGL GLC HMC AGL 0.560748 0.938776
15 6SA 0.504274 0.957447
16 GLC AC1 0.466667 0.893617
17 BGC GLC AGL GLC GLC GLC 0.45283 0.86
18 GAL GLC GLD ACI 0.443396 0.877551
19 GLC GLC GLC GLC GLC 0.438776 0.702128
20 BGC GLC GLC GLC 0.438776 0.702128
21 BGC GLC GLC 0.427083 0.702128
22 GLC GLC GLC G6D ACI GLC GLC 0.424779 0.877551
23 BGC DAF 0.423077 0.877551
24 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42 0.702128
25 GLC BGC G6D ACI 0.414414 0.877551
26 GLC GLC GLC DAF DAF 0.412281 0.843137
27 BGC G6D GLC ACI G6D ACI 0.412281 0.843137
28 BGC GLC AC1 GLC GLC GLC AC1 0.412281 0.843137
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GLC AC1; Similar ligands found: 6
No: Ligand Similarity coefficient
1 GLC GLC DAF 0.9542
2 GLC G6D ADH GLC 0.9301
3 GLC G6D ACI GLC 0.9208
4 GLC GLC GLC GLC 0.8951
5 GLC GAL GLD ACI 0.8941
6 GLC GLC GLC BGC 0.8890
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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