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...
QPS A:1001;
A:2001;
B:1501;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
645.605 C25 H43 N O18 C[C@@...
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 ACI GLD GAL n/a n/a
4 1UKT ic50 > 5600 uM ACI GLD GLC GAL n/a n/a
5 1UKQ ic50 = 0.33 uM GLC ACI G6D BGC n/a n/a
6 1DED - QPS C25 H43 N O18 C[C@@H]1[C....
7 1UKS ic50 = 3300 uM GLC ACI GLD GAL 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 ACI GLD GAL n/a n/a
4 1UKT ic50 > 5600 uM ACI GLD GLC GAL n/a n/a
5 1UKQ ic50 = 0.33 uM GLC ACI G6D BGC n/a n/a
6 1DED - QPS C25 H43 N O18 C[C@@H]1[C....
7 1UKS ic50 = 3300 uM GLC ACI GLD GAL n/a n/a
8 1CXH - GLC GLC GLC GLC n/a n/a
9 1CGV - MAL C12 H22 O11 C([C@@H]1[....
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 - MAL C12 H22 O11 C([C@@H]1[....
15 1D3C - GLC GLC n/a n/a
16 1CGY - MAL C12 H22 O11 C([C@@H]1[....
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 - MAL C12 H22 O11 C([C@@H]1[....
26 3BMW - GLC GLC G6D ACI GLC GLC GLC n/a n/a
27 5CGT - GLC C6 H12 O6 C([C@@H]1[....
28 9CGT - TM5 C30 H52 O23 S3 C([C@@H]1[....
29 8CGT - TM6 C36 H62 O28 S3 C([C@@H]1[....
30 1CGU - GLC GLC n/a n/a
31 3CGT - BCD C42 H70 O35 C([C@@H]1[....
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 ACI GLD GAL n/a n/a
4 1UKT ic50 > 5600 uM ACI GLD GLC GAL n/a n/a
5 1UKQ ic50 = 0.33 uM GLC ACI G6D BGC n/a n/a
6 1DED - QPS C25 H43 N O18 C[C@@H]1[C....
7 1UKS ic50 = 3300 uM GLC ACI GLD GAL n/a n/a
8 1CXH - GLC GLC GLC GLC n/a n/a
9 1CGV - MAL C12 H22 O11 C([C@@H]1[....
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 - MAL C12 H22 O11 C([C@@H]1[....
15 1D3C - GLC GLC n/a n/a
16 1CGY - MAL C12 H22 O11 C([C@@H]1[....
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 - MAL C12 H22 O11 C([C@@H]1[....
26 1QHP - MAL C12 H22 O11 C([C@@H]1[....
27 1QHO - MAL C12 H22 O11 C([C@@H]1[....
28 3BMW - GLC GLC G6D ACI GLC GLC GLC n/a n/a
29 5CGT - GLC C6 H12 O6 C([C@@H]1[....
30 9CGT - TM5 C30 H52 O23 S3 C([C@@H]1[....
31 8CGT - TM6 C36 H62 O28 S3 C([C@@H]1[....
32 1CGU - GLC GLC n/a n/a
33 3CGT - BCD C42 H70 O35 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QPS; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 ACR 1 1
2 QPS 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 ARE 0.730337 1
7 AAO 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 6SA 0.586538 1
12 QV4 0.578947 1
13 GAC 0.571429 0.87234
14 TXT 0.571429 0.87234
15 ACR GLC 0.569892 0.957447
16 ACR GLC GLC GLC GLC 0.569892 0.957447
17 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.918367
18 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.918367
19 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.918367
20 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.918367
21 HMC AGL GLC 0.484211 0.93617
22 MAN BMA BMA 0.481013 0.733333
23 MAN BMA BMA BMA BMA 0.481013 0.733333
24 BGC GLC GLC 0.481013 0.733333
25 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
26 MLR 0.481013 0.733333
27 BGC BGC BGC 0.481013 0.733333
28 BGC BGC BGC GLC 0.481013 0.733333
29 BGC BGC GLC 0.481013 0.733333
30 GLC BGC BGC BGC BGC 0.481013 0.733333
31 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
32 GLA GAL BGC 0.481013 0.733333
33 CT3 0.481013 0.733333
34 GLA GAL GLC 0.481013 0.733333
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
36 CE6 0.481013 0.733333
37 MAN BMA BMA BMA BMA BMA 0.481013 0.733333
38 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
39 CEY 0.481013 0.733333
40 B4G 0.481013 0.733333
41 BMA MAN BMA 0.481013 0.733333
42 GLC BGC BGC 0.481013 0.733333
43 MT7 0.481013 0.733333
44 BGC BGC BGC BGC BGC 0.481013 0.733333
45 GLC GLC BGC 0.481013 0.733333
46 CTT 0.481013 0.733333
47 BGC GLC GLC GLC 0.481013 0.733333
48 GLC BGC BGC BGC 0.481013 0.733333
49 CEX 0.481013 0.733333
50 GLC GLC GLC GLC GLC 0.481013 0.733333
51 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
52 BGC GLC GLC GLC GLC 0.481013 0.733333
53 CE8 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GAL GAL GAL 0.481013 0.733333
56 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
57 BMA BMA BMA 0.481013 0.733333
58 BGC BGC BGC BGC 0.481013 0.733333
59 CE5 0.481013 0.733333
60 BMA BMA BMA BMA BMA 0.481013 0.733333
61 MTT 0.481013 0.733333
62 CTR 0.481013 0.733333
63 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
64 DXI 0.481013 0.733333
65 GLC GAL GAL 0.481013 0.733333
66 ACR GLC GLC GLC 0.480769 0.957447
67 GLC GLC ACI G6D GLC GLC 0.480769 0.957447
68 GLC GLC DAF BGC 0.480769 0.957447
69 GLC GLC AGL HMC GLC 0.480769 0.957447
70 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.897959
71 BGC GLC DAF GLC GLC GLC DAF 0.477477 0.882353
72 NGA GAL BGC 0.461538 0.836735
73 AGL GLC HMC AGL GLC BGC 0.457944 0.897959
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
75 BMA BMA BMA BMA 0.448276 0.695652
76 GLC ACI GLD GAL 0.442308 0.957447
77 GLC ACI G6D GLC 0.442308 0.957447
78 NGA GLA GAL BGC 0.434343 0.836735
79 MAB 0.43038 0.733333
80 MAL 0.43038 0.733333
81 GLA GLA 0.43038 0.733333
82 CBK 0.43038 0.733333
83 LAT 0.43038 0.733333
84 CBI 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 BMA GAL 0.43038 0.733333
87 N9S 0.43038 0.733333
88 LBT 0.43038 0.733333
89 BGC GAL 0.43038 0.733333
90 GLC GAL 0.43038 0.733333
91 B2G 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 GLA GAL 0.43038 0.733333
94 BMA BMA GLA BMA BMA 0.423913 0.733333
95 FUC GAL GLC 0.422222 0.755556
96 LAT FUC 0.422222 0.755556
97 8B7 0.422222 0.755556
98 GLC GAL FUC 0.422222 0.755556
99 BGC GAL FUC 0.422222 0.755556
100 DAF GLC GLC 0.42 0.836735
101 ACI GLD GLC GAL 0.42 0.836735
102 DAF BGC GLC 0.42 0.836735
103 GAL NGA GLA BGC GAL 0.415842 0.836735
104 GLC GLC GLC BGC 0.413043 0.733333
105 GLA GAL GAL 0.402299 0.733333
106 GLC GLC G6D ACI GLC GLC GLC 0.401869 0.836735
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UKQ; Ligand: GLC ACI G6D GLC; 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 MAL 45.8753
2 4E2O ACI G6D GLC ACI G6D BGC 46.4758
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