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
ACI GLD GLC GAL A:701;
B:705;
Valid;
Valid;
none;
none;
ic50 > 5600 uM
648.632 n/a O(C1O...
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...
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: ACI GLD GLC GAL; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI GLD GLC GAL 1 1
2 DAF BGC GLC 1 1
3 DAF GLC GLC 1 1
4 DAF BGC 0.928571 1
5 DAF GLC 0.928571 1
6 ACI G6D GLC ACI G6D BGC 0.909091 0.954545
7 BGC GLC AC1 GLC GLC GLC AC1 0.909091 0.954545
8 AC1 GLC AC1 BGC 0.909091 0.954545
9 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.909091 0.954545
10 ACI GLD GLC ACI G6D BGC 0.909091 0.954545
11 DAF GLC DAF GLC GLC 0.909091 0.954545
12 GLC GLC G6D ACI GLC GLC GLC 0.771084 1
13 GLC G6D ACI GLC 0.722892 1
14 GLC ACI G6D BGC 0.722892 1
15 GLC ACI GLD GLC 0.722892 1
16 GLC G6D ADH GLC 0.722892 1
17 BGC GLC DAF GLC GLC GLC DAF 0.649485 0.875
18 ACR GLC GLC GLC GLC 0.577778 0.891304
19 ACR GLC 0.577778 0.891304
20 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.540816 0.833333
21 TXT 0.538462 0.931818
22 GAC 0.538462 0.931818
23 ACR GLC GLC GLC 0.525253 0.891304
24 GLC GLC AGL HMC GLC 0.525253 0.891304
25 GLC GLC DAF BGC 0.525253 0.891304
26 GLC GLC ACI G6D GLC GLC 0.525253 0.891304
27 ACI G6D GLC ACI G6D GLC GLC 0.52 0.854167
28 HSD G6D GLC HSD G6D GLC GLC 0.52 0.854167
29 HSD G6D GLC HSD G6D GLC BGC 0.52 0.854167
30 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.52 0.854167
31 GLC GLC GLC GLC GLC 0.5 0.785714
32 GLC BGC BGC BGC BGC BGC 0.5 0.785714
33 GLC BGC BGC BGC BGC 0.5 0.785714
34 CE8 0.5 0.785714
35 MLR 0.5 0.785714
36 DXI 0.5 0.785714
37 CTT 0.5 0.785714
38 MAN BMA BMA 0.5 0.785714
39 CTR 0.5 0.785714
40 BMA BMA BMA 0.5 0.785714
41 BGC GLC GLC GLC 0.5 0.785714
42 BGC BGC BGC GLC 0.5 0.785714
43 CEX 0.5 0.785714
44 GLA GAL GLC 0.5 0.785714
45 CEY 0.5 0.785714
46 MTT 0.5 0.785714
47 BGC GLC GLC GLC GLC 0.5 0.785714
48 CE5 0.5 0.785714
49 BMA BMA BMA BMA BMA 0.5 0.785714
50 BMA MAN BMA 0.5 0.785714
51 BGC GLC GLC GLC GLC GLC GLC 0.5 0.785714
52 B4G 0.5 0.785714
53 GAL GAL GAL 0.5 0.785714
54 GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.785714
56 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
57 BGC GLC GLC 0.5 0.785714
58 GLC GLC BGC 0.5 0.785714
59 BMA BMA BMA BMA BMA BMA 0.5 0.785714
60 GLC BGC GLC 0.5 0.785714
61 GLC BGC BGC 0.5 0.785714
62 GLC GLC BGC GLC GLC GLC GLC 0.5 0.785714
63 CT3 0.5 0.785714
64 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.785714
65 MT7 0.5 0.785714
66 CE6 0.5 0.785714
67 MAN BMA BMA BMA BMA 0.5 0.785714
68 BGC BGC BGC BGC BGC BGC 0.5 0.785714
69 GLC GAL GAL 0.5 0.785714
70 MAN MAN BMA BMA BMA BMA 0.5 0.785714
71 AGL GLC HMC AGL GLC BGC 0.490385 0.833333
72 GLC ACI GLD GAL 0.484848 0.891304
73 GLC ACI G6D GLC 0.484848 0.891304
74 BMA BMA BMA BMA BMA BMA MAN 0.475 0.767442
75 MAN BMA BMA BMA BMA BMA 0.475 0.767442
76 GLC GAL FUC 0.470588 0.809524
77 LAT FUC 0.470588 0.809524
78 BGC GAL FUC 0.470588 0.809524
79 FUC GAL GLC 0.470588 0.809524
80 FUC LAT 0.470588 0.809524
81 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.785714
82 BGC BGC BGC BGC 0.464286 0.785714
83 ABD 0.447917 0.869565
84 MAL 0.447368 0.785714
85 BMA GAL 0.447368 0.785714
86 N9S 0.447368 0.785714
87 MAL MAL 0.447368 0.767442
88 B2G 0.447368 0.785714
89 BGC BMA 0.447368 0.785714
90 GLC BGC 0.447368 0.785714
91 LBT 0.447368 0.785714
92 LAT 0.447368 0.785714
93 GAL BGC 0.447368 0.785714
94 BGC GLC 0.447368 0.785714
95 GLC GAL 0.447368 0.785714
96 MAB 0.447368 0.785714
97 GAL GLC 0.447368 0.785714
98 GLA GLA 0.447368 0.785714
99 GLA GAL 0.447368 0.785714
100 CBK 0.447368 0.785714
101 BGC GAL 0.447368 0.785714
102 BMA BMA 0.447368 0.785714
103 CBI 0.447368 0.785714
104 NGA GAL BGC 0.444444 0.851064
105 BMA BMA GLA BMA BMA 0.438202 0.785714
106 QPS 0.43 0.851064
107 ACR 0.43 0.851064
108 GLC GLC GLC BGC 0.426966 0.785714
109 BGC BGC GLC 0.421687 0.785714
110 ACG 0.420561 0.8125
111 NGA GLA GAL BGC 0.418367 0.851064
112 GLA GAL BGC 0.416667 0.785714
113 GLA GAL GAL 0.416667 0.785714
114 BGC GLA GAL FUC 0.414894 0.809524
115 GAL NGA GLA BGC GAL 0.414141 0.851064
116 ARE 0.411215 0.851064
117 AAO 0.411215 0.851064
118 BGC BGC XYS BGC 0.410526 0.75
119 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.75
120 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.75
121 BGC BGC BGC XYS BGC BGC 0.408163 0.75
122 FUC GAL NAG GAL BGC 0.40566 0.833333
123 DEL 0.402439 0.767442
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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