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: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 QPS 1 1
2 ACR 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 AAO 0.730337 1
7 ARE 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 ACR GLC 0.593407 0.956522
12 ACR GLC GLC GLC GLC 0.593407 0.956522
13 6SA 0.586538 1
14 QV4 0.578947 1
15 TXT 0.571429 0.87234
16 GAC 0.571429 0.87234
17 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.916667
18 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.916667
19 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.916667
20 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.916667
21 BGC GLC DAF GLC GLC GLC DAF 0.495413 0.897959
22 HMC AGL GLC 0.484211 0.93617
23 MLR 0.481013 0.733333
24 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
25 MAN BMA BMA 0.481013 0.733333
26 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
27 CTR 0.481013 0.733333
28 MAN BMA BMA BMA BMA 0.481013 0.733333
29 CE6 0.481013 0.733333
30 GLC GLC GLC GLC GLC 0.481013 0.733333
31 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
32 CE8 0.481013 0.733333
33 CE5 0.481013 0.733333
34 DXI 0.481013 0.733333
35 GLA GAL GLC 0.481013 0.733333
36 BMA BMA BMA 0.481013 0.733333
37 BGC BGC BGC GLC 0.481013 0.733333
38 CTT 0.481013 0.733333
39 BGC GLC GLC GLC 0.481013 0.733333
40 GLC GAL GAL 0.481013 0.733333
41 BMA BMA BMA BMA BMA 0.481013 0.733333
42 MT7 0.481013 0.733333
43 B4G 0.481013 0.733333
44 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
45 GLC BGC BGC BGC BGC 0.481013 0.733333
46 BGC GLC GLC GLC GLC 0.481013 0.733333
47 BMA MAN BMA 0.481013 0.733333
48 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
49 GLC GLC BGC 0.481013 0.733333
50 BGC GLC GLC 0.481013 0.733333
51 CEX 0.481013 0.733333
52 GAL GAL GAL 0.481013 0.733333
53 GLC BGC BGC 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
56 GLC GLC BGC GLC GLC GLC GLC 0.481013 0.733333
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
58 CT3 0.481013 0.733333
59 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
60 GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
61 CEY 0.481013 0.733333
62 MTT 0.481013 0.733333
63 ACR GLC GLC GLC 0.480769 0.956522
64 GLC GLC AGL HMC GLC 0.480769 0.956522
65 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.895833
66 GLC GLC DAF BGC 0.480769 0.956522
67 GLC GLC ACI G6D GLC GLC 0.480769 0.956522
68 NGA GAL BGC 0.461538 0.836735
69 BMA BMA BMA BMA BMA BMA MAN 0.457831 0.717391
70 MAN BMA BMA BMA BMA BMA 0.457831 0.717391
71 AGL GLC HMC AGL GLC BGC 0.449541 0.895833
72 BGC BGC BGC BGC 0.448276 0.733333
73 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
74 GLC AGL GLC HMC 0.447619 0.93617
75 GLC ACI GLD GAL 0.442308 0.956522
76 GLC ACI G6D GLC 0.442308 0.956522
77 GLC GLC GLC G6D ADH GLC 0.435185 0.897959
78 NGA GLA GAL BGC 0.434343 0.836735
79 LBT 0.43038 0.733333
80 BGC GLC 0.43038 0.733333
81 N9S 0.43038 0.733333
82 LAT 0.43038 0.733333
83 BGC GAL 0.43038 0.733333
84 GLC BGC 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 MAB 0.43038 0.733333
87 GLA GAL 0.43038 0.733333
88 BMA BMA 0.43038 0.733333
89 GLC GAL 0.43038 0.733333
90 CBK 0.43038 0.733333
91 BMA GAL 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 MAL MAL 0.43038 0.717391
94 MAL 0.43038 0.733333
95 GLA GLA 0.43038 0.733333
96 B2G 0.43038 0.733333
97 CBI 0.43038 0.733333
98 GAL GLC 0.43038 0.733333
99 ACI GLD GLC GAL 0.43 0.851064
100 DAF BGC GLC 0.43 0.851064
101 DAF GLC GLC 0.43 0.851064
102 BMA BMA GLA BMA BMA 0.423913 0.733333
103 BGC GAL FUC 0.422222 0.755556
104 GLC GAL FUC 0.422222 0.755556
105 FUC GAL GLC 0.422222 0.755556
106 LAT FUC 0.422222 0.755556
107 FUC LAT 0.422222 0.755556
108 GAL NGA GLA BGC GAL 0.415842 0.836735
109 GLC GLC G6D ACI GLC GLC GLC 0.415094 0.851064
110 GLC GLC GLC BGC 0.413043 0.733333
111 GLA GAL GAL 0.402299 0.733333
112 GLA GAL BGC 0.402299 0.733333
113 ACI GLD GLC ACI G6D BGC 0.401869 0.816327
114 ACI G6D GLC ACI G6D BGC 0.401869 0.816327
115 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.401869 0.816327
116 DAF GLC DAF GLC GLC 0.401869 0.816327
117 AC1 GLC AC1 BGC 0.401869 0.816327
118 BGC GLC AC1 GLC GLC GLC AC1 0.401869 0.816327
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: 45
This union binding pocket(no: 1) in the query (biounit: 1ukq.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FHF GLC GLC GLC GLC 0.0001572 0.4532 1.45773
2 4S3R 7SA 0.004034 0.41312 1.45773
3 1ESW ACR 0.01989 0.40163 1.6
4 5A57 5G0 GAL 0.004651 0.41658 2.04082
5 5JBE GLC GLC GLC GLC GLC 0.0001965 0.40441 2.18659
6 2GDV BGC 0.00005226 0.44983 3.57143
7 4TVD BGC 0.00002949 0.56749 3.93586
8 3B12 FAH 0.032 0.40351 3.94737
9 5UE4 5XQ 0.03456 0.401 4.23729
10 3ANY 2A3 0.02893 0.40562 4.41501
11 5CQG 55C 0.0244 0.41193 6.71141
12 3KLL MAL 0.000114 0.4176 7.12223
13 5CGM MAL 0.003343 0.43916 8.45481
14 2REG CHT 0.02951 0.40519 9.0604
15 5H9O GLC 0.01085 0.41442 9.09091
16 3CZG GLC 0.004677 0.44649 9.78261
17 3K8L CEY 0.000001215 0.54979 10.0149
18 3K8L MT7 0.000002854 0.49735 10.0149
19 3AXI GLC 0.0003511 0.47083 13.7521
20 1UA7 ACI GLD GLC ACI G6D BGC 0.00000003304 0.6068 16.8246
21 5BRP PNG 0.002795 0.46124 17.9577
22 3WY2 BGC 0.00001454 0.5272 18.5874
23 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00002786 0.44035 22.7045
24 3GBE NOJ 0.0001407 0.52874 26.5233
25 4HPH SUC 0.0001706 0.41848 26.6547
26 1VB9 GLC GLC GLC GLC GLC GLC 0.000001353 0.51194 28.3761
27 1G94 DAF GLC DAF GLC GLC 0.0000001522 0.58656 28.7946
28 2ZID GLC GLC GLC 0.0001249 0.42743 28.9134
29 1JDC GLC GLC GLC GLC 0.0000481 0.46642 29.8368
30 1UH4 GLC GLC GLC 0.00000007697 0.58191 33.281
31 3EDF CE6 0.0000001166 0.5647 33.4443
32 3EDF ACX 0.00000007527 0.5647 33.4443
33 2PWG CTS 0.000727 0.45219 34.8921
34 3VM7 GLC 0.0000008845 0.67121 34.9594
35 1J0I GLC GLC GLC 0.0000004061 0.6373 36.2245
36 4W93 3L9 0.0000007781 0.56689 36.2903
37 1PIG AGL GLC HMC AGL GLC BGC 0.0000005378 0.57908 36.8952
38 1LWJ ACG 0.000006146 0.49249 36.9615
39 2D3N GLC GLC GLC GLC GLC GLC 0.00001569 0.51922 37.3196
40 2D3N GLC GLC GLC GLC 0.00001896 0.51867 37.3196
41 2D3N GLC 0.00001366 0.51867 37.3196
42 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.00002503 0.50612 37.6812
43 2GVY GLC GLC 0.000000003099 0.52747 43.0962
44 5A2B MAL 0.000000001118 0.77683 45.8753
45 4E2O ACI G6D GLC ACI G6D BGC 0.0000000002764 0.74604 46.4758
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