Receptor
PDB id Resolution Class Description Source Keywords
1V3L 2.1 Å EC: 2.4.1.19 CRYSTAL STRUCTURE OF F283L MUTANT CYCLODEXTRIN GLYCOSYLTRANS COMPLEXED WITH A PSEUDO-TETRAOSE DERIVED FROM ACARBOSE BACILLUS SP. CGTASE CYCLODEXTRIN ACARBOSE TRANSFERASE
Ref.: ROLE OF PHE283 IN ENZYMATIC REACTION OF CYCLODEXTRI GLYCOSYLTRANSFERASE FROM ALKALOPHILIC BACILLUS SP.1 SUBSTRATE BINDING AND ARRANGEMENT OF THE CATALYTIC PROTEIN SCI. V. 13 457 2004
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 ACI GLD GAL A:701;
Valid;
none;
submit data
646.616 n/a O(C1C...
GLC ACI GLD GLC B:801;
Valid;
none;
submit data
648.632 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 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: GLC ACI GLD GAL; Similar ligands found: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC ACI G6D GLC 1 1
2 GLC ACI GLD GAL 1 1
3 GLC GLC ACI G6D GLC GLC 0.950617 1
4 GLC GLC AGL HMC GLC 0.950617 1
5 ACR GLC GLC GLC 0.950617 1
6 GLC GLC DAF BGC 0.950617 1
7 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.837209 0.938776
8 HSD G6D GLC HSD G6D GLC BGC 0.786517 0.959184
9 HSD G6D GLC HSD G6D GLC GLC 0.786517 0.959184
10 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.786517 0.959184
11 ACI G6D GLC ACI G6D GLC GLC 0.786517 0.959184
12 AGL GLC HMC AGL GLC BGC 0.777778 0.938776
13 ACR GLC 0.685393 1
14 ACR GLC GLC GLC GLC 0.685393 1
15 GLC ACI G6D BGC 0.578947 0.877551
16 GLC G6D ACI GLC 0.578947 0.877551
17 GLC ACI GLD GLC 0.578947 0.877551
18 GLC G6D ADH GLC 0.578947 0.877551
19 BGC GLC DAF GLC GLC GLC DAF 0.570093 0.921569
20 ARE 0.564356 0.957447
21 AAO 0.564356 0.957447
22 GLC GLC G6D ACI GLC GLC GLC 0.555556 0.877551
23 BMA GAL 0.519481 0.702128
24 LBT 0.519481 0.702128
25 GAL BGC 0.519481 0.702128
26 GLA GLA 0.519481 0.702128
27 B2G 0.519481 0.702128
28 BGC BMA 0.519481 0.702128
29 MAB 0.519481 0.702128
30 LAT 0.519481 0.702128
31 N9S 0.519481 0.702128
32 CBI 0.519481 0.702128
33 MAL 0.519481 0.702128
34 GLC GAL 0.519481 0.702128
35 GLA GAL 0.519481 0.702128
36 BGC GAL 0.519481 0.702128
37 CBK 0.519481 0.702128
38 DAF BGC 0.516129 0.877551
39 DAF GLC 0.516129 0.877551
40 ACI GLD GLC GAL 0.505155 0.877551
41 DAF GLC GLC 0.505155 0.877551
42 DAF BGC GLC 0.505155 0.877551
43 QV4 0.495146 0.957447
44 BGC BGC GLC 0.493827 0.702128
45 BGC GLC GLC 0.493827 0.702128
46 MAN MAN BMA BMA BMA BMA 0.493827 0.702128
47 BGC GLC GLC GLC 0.493827 0.702128
48 GLC BGC BGC BGC BGC 0.493827 0.702128
49 GLA GAL BGC 0.493827 0.702128
50 BGC BGC BGC BGC BGC BGC 0.493827 0.702128
51 MT7 0.493827 0.702128
52 BMA BMA BMA BMA BMA BMA 0.493827 0.702128
53 GLA GAL GLC 0.493827 0.702128
54 BMA MAN BMA 0.493827 0.702128
55 B4G 0.493827 0.702128
56 CEY 0.493827 0.702128
57 MAN BMA BMA BMA BMA BMA 0.493827 0.702128
58 BGC BGC BGC BGC BGC 0.493827 0.702128
59 GLC BGC BGC 0.493827 0.702128
60 GLC GLC BGC 0.493827 0.702128
61 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.493827 0.702128
62 CTT 0.493827 0.702128
63 CT3 0.493827 0.702128
64 BGC BGC BGC 0.493827 0.702128
65 GLC BGC BGC BGC 0.493827 0.702128
66 BGC GLC GLC GLC GLC 0.493827 0.702128
67 CE8 0.493827 0.702128
68 CE6 0.493827 0.702128
69 GLC GAL GAL 0.493827 0.702128
70 GAL GAL GAL 0.493827 0.702128
71 CEX 0.493827 0.702128
72 GLC GLC GLC GLC GLC 0.493827 0.702128
73 BGC BGC BGC BGC 0.493827 0.702128
74 BGC GLC GLC GLC GLC GLC GLC 0.493827 0.702128
75 DXI 0.493827 0.702128
76 CE5 0.493827 0.702128
77 GLC BGC GLC 0.493827 0.702128
78 MTT 0.493827 0.702128
79 BMA BMA BMA 0.493827 0.702128
80 MLR 0.493827 0.702128
81 BGC BGC BGC GLC 0.493827 0.702128
82 GLC BGC BGC BGC BGC BGC 0.493827 0.702128
83 CTR 0.493827 0.702128
84 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.493827 0.702128
85 MAN BMA BMA BMA BMA 0.493827 0.702128
86 BMA BMA BMA BMA BMA 0.493827 0.702128
87 MAN BMA BMA 0.493827 0.702128
88 ACG 0.485981 0.916667
89 8B7 0.483146 0.723404
90 GLC GAL FUC 0.483146 0.723404
91 FUC GAL GLC 0.483146 0.723404
92 BGC GAL FUC 0.483146 0.723404
93 LAT FUC 0.483146 0.723404
94 7SA 0.481481 0.918367
95 BGC GLA GAL FUC 0.473684 0.723404
96 ACI GLD GLC ACI G6D BGC 0.466667 0.843137
97 BGC GLC AC1 GLC GLC GLC AC1 0.466667 0.843137
98 AC1 GLC AC1 BGC 0.466667 0.843137
99 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.466667 0.843137
100 ACI G6D GLC ACI G6D BGC 0.466667 0.843137
101 DAF GLC DAF GLC GLC 0.466667 0.843137
102 GLA GAL GAL 0.465116 0.702128
103 6SA 0.456897 0.957447
104 3SA 0.45 0.957447
105 ABD 0.445545 0.82
106 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
107 QPS 0.442308 0.957447
108 ACR 0.442308 0.957447
109 ABC 0.429825 0.916667
110 XYT 0.422222 0.607143
111 BMA BMA GLA BMA BMA 0.421053 0.702128
112 BGC GAL NAG GAL 0.415842 0.803922
113 GAL NAG GAL GLC 0.415842 0.803922
114 FUC BGC GAL 0.413043 0.723404
115 GLC GLC GLC BGC 0.410526 0.702128
116 GLC GAL NAG GAL 0.407767 0.803922
117 LAT NAG GAL 0.407767 0.803922
118 HMC AGL GLC 0.407767 0.897959
119 GAL FUC 0.406977 0.702128
120 GLC NAG GAL GAL FUC 0.405405 0.788462
121 GAL GLC NAG GAL FUC 0.405405 0.788462
122 FUC GAL NAG GAL BGC 0.405405 0.788462
123 GLA GAL NAG FUC GAL GLC 0.4 0.788462
124 GAL NGA GLA BGC GAL 0.4 0.803922
Ligand no: 2; Ligand: GLC ACI GLD GLC; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC G6D ACI GLC 1 1
2 GLC ACI GLD GLC 1 1
3 GLC ACI G6D BGC 1 1
4 GLC G6D ADH GLC 1 1
5 GLC GLC G6D ACI GLC GLC GLC 0.948052 1
6 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.807229 0.957447
7 DAF GLC DAF GLC GLC 0.807229 0.957447
8 AC1 GLC AC1 BGC 0.807229 0.957447
9 ACI G6D GLC ACI G6D BGC 0.807229 0.957447
10 BGC GLC AC1 GLC GLC GLC AC1 0.807229 0.957447
11 ACI GLD GLC ACI G6D BGC 0.807229 0.957447
12 DAF BGC 0.734177 1
13 DAF GLC 0.734177 1
14 ACI GLD GLC GAL 0.710843 1
15 DAF BGC GLC 0.710843 1
16 DAF GLC GLC 0.710843 1
17 BGC GLC DAF GLC GLC GLC DAF 0.673469 0.882353
18 GLC ACI G6D GLC 0.578947 0.877551
19 GLC ACI GLD GAL 0.578947 0.877551
20 ACR GLC GLC GLC 0.555556 0.877551
21 GLC GLC AGL HMC GLC 0.555556 0.877551
22 GLC GLC DAF BGC 0.555556 0.877551
23 GLC GLC ACI G6D GLC GLC 0.555556 0.877551
24 BMA GAL 0.547945 0.733333
25 LBT 0.547945 0.733333
26 MAB 0.547945 0.733333
27 CBK 0.547945 0.733333
28 BGC BMA 0.547945 0.733333
29 GAL BGC 0.547945 0.733333
30 GLA GAL 0.547945 0.733333
31 BGC GAL 0.547945 0.733333
32 MAL 0.547945 0.733333
33 LAT 0.547945 0.733333
34 CBI 0.547945 0.733333
35 GLC GAL 0.547945 0.733333
36 B2G 0.547945 0.733333
37 N9S 0.547945 0.733333
38 GLA GLA 0.547945 0.733333
39 BGC GLC GLC GLC GLC 0.519481 0.733333
40 GAL GAL GAL 0.519481 0.733333
41 GLA GAL BGC 0.519481 0.733333
42 CE8 0.519481 0.733333
43 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.519481 0.733333
44 MLR 0.519481 0.733333
45 MAN BMA BMA BMA BMA BMA 0.519481 0.733333
46 BGC BGC BGC BGC BGC BGC 0.519481 0.733333
47 BGC GLC GLC 0.519481 0.733333
48 BGC BGC BGC BGC 0.519481 0.733333
49 MAN MAN BMA BMA BMA BMA 0.519481 0.733333
50 BGC BGC BGC BGC BGC 0.519481 0.733333
51 GLC BGC BGC BGC BGC 0.519481 0.733333
52 MT7 0.519481 0.733333
53 BMA MAN BMA 0.519481 0.733333
54 MAN BMA BMA 0.519481 0.733333
55 BMA BMA BMA BMA BMA 0.519481 0.733333
56 MAN BMA BMA BMA BMA 0.519481 0.733333
57 CE6 0.519481 0.733333
58 DXI 0.519481 0.733333
59 GLC BGC GLC 0.519481 0.733333
60 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.519481 0.733333
61 BGC GLC GLC GLC 0.519481 0.733333
62 GLA GAL GLC 0.519481 0.733333
63 CT3 0.519481 0.733333
64 CE5 0.519481 0.733333
65 MTT 0.519481 0.733333
66 BGC BGC BGC 0.519481 0.733333
67 BMA BMA BMA BMA BMA BMA 0.519481 0.733333
68 GLC GLC GLC GLC GLC 0.519481 0.733333
69 CEX 0.519481 0.733333
70 GLC GAL GAL 0.519481 0.733333
71 GLC BGC BGC BGC BGC BGC 0.519481 0.733333
72 GLC BGC BGC BGC 0.519481 0.733333
73 BGC BGC BGC GLC 0.519481 0.733333
74 BGC BGC GLC 0.519481 0.733333
75 CTT 0.519481 0.733333
76 BGC GLC GLC GLC GLC GLC GLC 0.519481 0.733333
77 B4G 0.519481 0.733333
78 BMA BMA BMA 0.519481 0.733333
79 CEY 0.519481 0.733333
80 GLC GLC BGC 0.519481 0.733333
81 CTR 0.519481 0.733333
82 GLC BGC BGC 0.519481 0.733333
83 BGC GLA GAL FUC 0.511111 0.755556
84 ACR GLC 0.489796 0.877551
85 ACR GLC GLC GLC GLC 0.489796 0.877551
86 LAT FUC 0.488372 0.755556
87 8B7 0.488372 0.755556
88 FUC GAL GLC 0.488372 0.755556
89 BGC GAL FUC 0.488372 0.755556
90 GLC GAL FUC 0.488372 0.755556
91 GLA GAL GAL 0.487805 0.733333
92 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.823529
93 BGC BGC BGC BGC BGC BGC BGC BGC 0.465116 0.733333
94 ABD 0.463918 0.854167
95 GAL FUC 0.4625 0.733333
96 HSD G6D GLC HSD G6D GLC GLC 0.448598 0.843137
97 ACI G6D GLC ACI G6D GLC GLC 0.448598 0.843137
98 HSD G6D GLC HSD G6D GLC BGC 0.448598 0.843137
99 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.448598 0.843137
100 FUC BGC GAL 0.448276 0.755556
101 AGL GLC HMC AGL GLC BGC 0.444444 0.823529
102 BMA BMA GLA BMA BMA 0.43956 0.733333
103 TXT 0.43 0.955556
104 GAC 0.43 0.955556
105 GLC GLC GLC BGC 0.428571 0.733333
106 GLA GAL NAG FUC GAL GLC 0.427273 0.82
107 XYT 0.425287 0.6
108 BGC BGC BGC XYS GAL 0.424242 0.73913
109 GAL NAG GAL GLC 0.418367 0.836735
110 BGC GAL NAG GAL 0.418367 0.836735
111 AAO 0.412844 0.836735
112 ARE 0.412844 0.836735
113 GLA MAN RAM ABE 0.411765 0.744681
114 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.41 0.73913
115 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.41 0.73913
116 LAT NAG GAL 0.41 0.836735
117 BGC BGC BGC XYS BGC BGC 0.41 0.73913
118 GLC GAL NAG GAL 0.41 0.836735
119 FUC GAL NAG GAL BGC 0.407407 0.82
120 GAL GLC NAG GAL FUC 0.407407 0.82
121 GLC NAG GAL GAL FUC 0.407407 0.82
122 GAL BGC BGC XYS 0.40625 0.73913
123 A2G GAL BGC FUC 0.40566 0.82
124 GLA EGA 0.404762 0.73913
125 DEL 0.404762 0.755556
126 DR5 0.402439 0.73913
127 MMA MAN 0.402439 0.73913
128 GAL NGA GLA BGC GAL 0.401961 0.836735
129 LAT GLA 0.4 0.733333
130 NGA GAL BGC 0.4 0.836735
131 G2F BGC BGC BGC BGC BGC 0.4 0.66
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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