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(C1C...
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: 116
No: Ligand ECFP6 Tc MDL keys Tc
1 DAF BGC GLC 1 1
2 ACI GLD GLC GAL 1 1
3 DAF GLC GLC 1 1
4 DAF GLC 0.927536 1
5 DAF BGC 0.927536 1
6 BGC GLC AC1 GLC GLC GLC AC1 0.896104 0.957447
7 ACI GLD GLC ACI G6D BGC 0.896104 0.957447
8 ACI G6D GLC ACI G6D BGC 0.896104 0.957447
9 DAF GLC DAF GLC GLC 0.896104 0.957447
10 AC1 GLC AC1 BGC 0.896104 0.957447
11 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.896104 0.957447
12 GLC GLC G6D ACI GLC GLC GLC 0.759036 1
13 GLC G6D ACI GLC 0.710843 1
14 GLC ACI GLD GLC 0.710843 1
15 GLC ACI G6D BGC 0.710843 1
16 GLC G6D ADH GLC 0.710843 1
17 BGC GLC DAF GLC GLC GLC DAF 0.632653 0.882353
18 ACR GLC GLC GLC GLC 0.577778 0.877551
19 ACR GLC 0.577778 0.877551
20 TXT 0.561798 0.955556
21 GAC 0.561798 0.955556
22 GLC GLC DAF BGC 0.546392 0.877551
23 ACR GLC GLC GLC 0.546392 0.877551
24 GLC GLC AGL HMC GLC 0.546392 0.877551
25 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.546392 0.823529
26 GLC GLC ACI G6D GLC GLC 0.546392 0.877551
27 HSD G6D GLC HSD G6D GLC GLC 0.525253 0.843137
28 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.525253 0.843137
29 HSD G6D GLC HSD G6D GLC BGC 0.525253 0.843137
30 ACI G6D GLC ACI G6D GLC GLC 0.525253 0.843137
31 AGL GLC HMC AGL GLC BGC 0.52 0.823529
32 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.506667 0.733333
33 GLA GAL GLC 0.506667 0.733333
34 GLA GAL BGC 0.506667 0.733333
35 BGC GLC GLC GLC 0.506667 0.733333
36 CT3 0.506667 0.733333
37 BGC BGC GLC 0.506667 0.733333
38 CTT 0.506667 0.733333
39 BGC BGC BGC 0.506667 0.733333
40 MAN BMA BMA BMA BMA BMA 0.506667 0.733333
41 BGC BGC BGC BGC BGC BGC 0.506667 0.733333
42 MLR 0.506667 0.733333
43 CE6 0.506667 0.733333
44 CEY 0.506667 0.733333
45 BMA BMA BMA BMA BMA BMA 0.506667 0.733333
46 BGC BGC BGC BGC BGC 0.506667 0.733333
47 GLC GLC BGC 0.506667 0.733333
48 BGC GLC GLC 0.506667 0.733333
49 MT7 0.506667 0.733333
50 MAN MAN BMA BMA BMA BMA 0.506667 0.733333
51 GLC BGC BGC 0.506667 0.733333
52 BMA MAN BMA 0.506667 0.733333
53 B4G 0.506667 0.733333
54 GLC BGC BGC BGC BGC 0.506667 0.733333
55 MAN BMA BMA 0.506667 0.733333
56 GLC GLC GLC GLC GLC 0.506667 0.733333
57 GLC GAL GAL 0.506667 0.733333
58 CEX 0.506667 0.733333
59 GAL GAL GAL 0.506667 0.733333
60 BGC BGC BGC BGC 0.506667 0.733333
61 DXI 0.506667 0.733333
62 BGC GLC GLC GLC GLC 0.506667 0.733333
63 GLC BGC GLC 0.506667 0.733333
64 CE5 0.506667 0.733333
65 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.506667 0.733333
66 GLC BGC BGC BGC BGC BGC 0.506667 0.733333
67 MTT 0.506667 0.733333
68 BGC BGC BGC GLC 0.506667 0.733333
69 BGC GLC GLC GLC GLC GLC GLC 0.506667 0.733333
70 MAN BMA BMA BMA BMA 0.506667 0.733333
71 GLC BGC BGC BGC 0.506667 0.733333
72 CTR 0.506667 0.733333
73 BMA BMA BMA BMA BMA 0.506667 0.733333
74 BMA BMA BMA 0.506667 0.733333
75 CE8 0.506667 0.733333
76 GLC ACI GLD GAL 0.505155 0.877551
77 GLC ACI G6D GLC 0.505155 0.877551
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.487805 0.733333
79 B2G 0.453333 0.733333
80 CBI 0.453333 0.733333
81 LAT 0.453333 0.733333
82 CBK 0.453333 0.733333
83 MAL 0.453333 0.733333
84 MAB 0.453333 0.733333
85 BGC BMA 0.453333 0.733333
86 N9S 0.453333 0.733333
87 GLA GAL 0.453333 0.733333
88 GLC GAL 0.453333 0.733333
89 LBT 0.453333 0.733333
90 BGC GAL 0.453333 0.733333
91 GAL BGC 0.453333 0.733333
92 BMA GAL 0.453333 0.733333
93 GLA GLA 0.453333 0.733333
94 ABD 0.452632 0.854167
95 BMA BMA BMA BMA 0.452381 0.695652
96 BGC GAL FUC 0.44186 0.755556
97 GLC GAL FUC 0.44186 0.755556
98 LAT FUC 0.44186 0.755556
99 FUC GAL GLC 0.44186 0.755556
100 8B7 0.44186 0.755556
101 GLA GAL GAL 0.439024 0.733333
102 NGA GAL BGC 0.433333 0.836735
103 GLC GLC GLC BGC 0.431818 0.733333
104 BGC BGC XYS BGC 0.430108 0.73913
105 BMA BMA GLA BMA BMA 0.426966 0.733333
106 DEL 0.425 0.755556
107 NGA GLA GAL BGC 0.42268 0.836735
108 ACR 0.42 0.836735
109 QPS 0.42 0.836735
110 BGC GLA GAL FUC 0.419355 0.755556
111 GAL NGA GLA BGC GAL 0.418367 0.836735
112 BGC BGC BGC XYS BGC BGC 0.412371 0.73913
113 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.412371 0.73913
114 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.412371 0.73913
115 AAO 0.401869 0.836735
116 ARE 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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