Receptor
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
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...
GLC BGC G6D ACI A:701;
Valid;
none;
ic50 = 0.33 uM
648.632 n/a O(C1C...
GLC GLC G6D ACI B:705;
Valid;
none;
ic50 = 0.33 uM
646.616 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: GLC BGC G6D ACI; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC G6D ACI 1 1
2 GLC GLC GLC G6D ACI GLC GLC 0.948052 1
3 GLC GLC GLC DAF DAF 0.807229 0.957447
4 BGC GLC AC1 GLC GLC GLC AC1 0.807229 0.957447
5 BGC G6D GLC ACI G6D ACI 0.807229 0.957447
6 BGC DAF 0.734177 1
7 GAL GLC GLD ACI 0.710843 1
8 BGC GLC AC1 GLC AC1 0.673469 0.882353
9 BGC GLC DAF GLC GLC GLC DAF 0.673469 0.882353
10 BGC GLC AGL GLC GLC GLC 0.625 0.895833
11 GLC GLC G6D ACI 0.578947 0.877551
12 GLC GLC AGL HMC GLC 0.555556 0.877551
13 GLC GLC G6D GLC ACI GLC 0.555556 0.877551
14 GLC GLC AC1 GLC GLC GLC 0.555556 0.877551
15 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.519481 0.733333
16 MAN BMA BMA BMA BMA BMA BMA 0.519481 0.733333
17 GLC GLC GLC GLC BGC GLC GLC 0.519481 0.733333
18 BGC GAL FUC GLA 0.511111 0.755556
19 GLC GLC GLC AC1 0.489796 0.877551
20 GLC GLC GLC GLC GLC GLC AC1 0.489796 0.877551
21 BGC GAL FUC 0.488372 0.755556
22 GLC GAL BGC FUC 0.488372 0.755556
23 BGC GAL GLA 0.487805 0.733333
24 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.480769 0.823529
25 BGC BGC BGC BGC BGC BGC BGC BGC 0.465116 0.733333
26 FUC GAL 0.4625 0.733333
27 GLC AC1 GLC AC1 0.448598 0.843137
28 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.448598 0.843137
29 GLC GLC G6D GLC ACI G6D ACI 0.448598 0.843137
30 GLC BGC FUC GAL 0.448276 0.755556
31 BGC FUC GAL 0.448276 0.755556
32 BGC GLC GLC 0.448276 0.733333
33 BGC GLC AGL GLC HMC AGL 0.444444 0.823529
34 GLC GLC AC1 0.44186 0.933333
35 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.43956 0.733333
36 BMA BMA BMA BMA GLA 0.43956 0.733333
37 GLC GLC AGL HMC 0.433962 0.784314
38 TXT 0.43 0.955556
39 BGC GLC GLC GLC 0.428571 0.733333
40 GLC GLC GLC GLC GLC 0.428571 0.733333
41 GLC GAL NAG GAL FUC GLA 0.427273 0.82
42 BGC GAL NGA GAL 0.427083 0.836735
43 NDG GAL 0.425287 0.655738
44 BGC BGC BGC XYS BGC XYS 0.418367 0.73913
45 BGC GAL NAG GAL 0.418367 0.836735
46 BGC GLC AC1 0.414414 0.877551
47 MAN BMA BMA 0.413793 0.73913
48 ARE 0.412844 0.836735
49 AAO 0.412844 0.836735
50 RAM MAN GLA ABE 0.411765 0.744681
51 BGC BGC BGC BGC BGC XYS 0.41 0.73913
52 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.41 0.73913
53 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.41 0.73913
54 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.409091 0.755556
55 BGC GAL NAG GAL FUC 0.407407 0.82
56 BGC BGC XYS GAL 0.40625 0.73913
57 BGC GAL FUC A2G 0.40566 0.82
58 BGC Z9D 0.404762 0.755556
59 BGC BGC BGC XYS XYS GAL GAL 0.403846 0.73913
60 MGL GAL 0.402439 0.73913
61 BGC GAL GLA NGA GAL 0.401961 0.836735
62 G2F BGC BGC BGC BGC BGC 0.4 0.66
63 BGC GLA GAL 0.4 0.733333
64 BGC GAL NGA 0.4 0.836735
Ligand no: 2; Ligand: GLC GLC G6D ACI; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC G6D ACI 1 1
2 GLC GLC G6D GLC ACI GLC 0.950617 1
3 GLC GLC AGL HMC GLC 0.950617 1
4 GLC GLC AC1 GLC GLC GLC 0.950617 1
5 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.837209 0.938776
6 GLC AC1 GLC AC1 0.786517 0.959184
7 GLC GLC G6D GLC ACI G6D ACI 0.786517 0.959184
8 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.786517 0.959184
9 BGC GLC AGL GLC HMC AGL 0.777778 0.938776
10 GLC GLC GLC GLC GLC GLC AC1 0.685393 1
11 GLC GLC GLC AC1 0.685393 1
12 BGC GLC AGL GLC GLC GLC 0.597826 0.86
13 GLC BGC G6D ACI 0.578947 0.877551
14 BGC GLC AC1 0.578431 1
15 BGC GLC DAF GLC GLC GLC DAF 0.570093 0.921569
16 BGC GLC AC1 GLC AC1 0.570093 0.921569
17 ARE 0.564356 0.957447
18 AAO 0.564356 0.957447
19 GLC GLC AGL HMC 0.56 0.897959
20 GLC GLC GLC G6D ACI GLC GLC 0.555556 0.877551
21 BGC DAF 0.516129 0.877551
22 GAL GLC GLD ACI 0.505155 0.877551
23 QV4 0.495146 0.957447
24 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.493827 0.702128
25 GLC GLC GLC GLC BGC GLC GLC 0.493827 0.702128
26 MAN BMA BMA BMA BMA BMA BMA 0.493827 0.702128
27 ACG 0.485981 0.916667
28 BGC GAL FUC 0.483146 0.723404
29 GLC GAL BGC FUC 0.483146 0.723404
30 7SA 0.481481 0.918367
31 GLC GLC G6D ADH GLC GLC 0.478261 0.978723
32 BGC GAL FUC GLA 0.473684 0.723404
33 BGC G6D GLC ACI G6D ACI 0.466667 0.843137
34 BGC GLC AC1 GLC GLC GLC AC1 0.466667 0.843137
35 GLC GLC GLC DAF DAF 0.466667 0.843137
36 BGC GAL GLA 0.465116 0.702128
37 6SA 0.456897 0.957447
38 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
39 ABC 0.429825 0.916667
40 BGC GLC GLC 0.428571 0.702128
41 BGC GAL NGA GAL 0.424242 0.803922
42 GLC GLC AC1 0.422222 0.893617
43 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.421053 0.702128
44 BMA BMA BMA BMA GLA 0.421053 0.702128
45 BGC GAL NAG GAL 0.415842 0.803922
46 GLC BGC FUC GAL 0.413043 0.723404
47 BGC FUC GAL 0.413043 0.723404
48 GLC GLC GLC GLC GLC 0.410526 0.702128
49 BGC GLC GLC GLC 0.410526 0.702128
50 GLC AGL HMC 0.407767 0.897959
51 FUC GAL 0.406977 0.702128
52 NDG GAL 0.406593 0.634921
53 BGC GAL NAG GAL FUC 0.405405 0.788462
54 BGC BGC BGC XYS BGC XYS 0.401961 0.673469
55 GLC GAL NAG GAL FUC GLA 0.4 0.788462
56 BGC GAL GLA NGA GAL 0.4 0.803922
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC BGC G6D ACI; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GAL GLD ACI 0.9144
Ligand no: 2; Ligand: GLC GLC G6D 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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