Receptor
PDB id Resolution Class Description Source Keywords
3BMW 1.6 Å EC: 2.4.1.19 CYCLODEXTRIN GLYCOSYL TRANSFERASE FROM THERMOANEROBACTERIUM THERMOSULFURIGENES EM1 MUTANT S77P COMPLEXED WITH A MALTOHEI NHIBITOR THERMOANAEROBACTERIUM THERMOSULFURIGENORGANISM_TAXID: 33950 GLYCOSIDASE THERMOSTABLE FAMILY 13 GLYCOSYL HYDROLAS LIGASUBSTRATE ACARBOSE GLYCOSYLTRANSFERASE METAL-BINDING SETRANSFERASE
Ref.: ELIMINATION OF COMPETING HYDROLYSIS AND COUPLING SI REACTIONS OF A CYCLODEXTRIN GLUCANOTRANSFERASE BY D EVOLUTION. BIOCHEM.J. V. 413 517 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:698;
A:699;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:700;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GLC GLC A:687;
Invalid;
none;
submit data
342.297 n/a O(CC1...
GLC GLC G6D ACI GLC GLC GLC A:691;
Valid;
none;
submit data
1135.05 n/a O(C1C...
GOL A:704;
A:705;
A:706;
A:707;
A:708;
A:709;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:701;
A:702;
A:703;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BMW 1.6 Å EC: 2.4.1.19 CYCLODEXTRIN GLYCOSYL TRANSFERASE FROM THERMOANEROBACTERIUM THERMOSULFURIGENES EM1 MUTANT S77P COMPLEXED WITH A MALTOHEI NHIBITOR THERMOANAEROBACTERIUM THERMOSULFURIGENORGANISM_TAXID: 33950 GLYCOSIDASE THERMOSTABLE FAMILY 13 GLYCOSYL HYDROLAS LIGASUBSTRATE ACARBOSE GLYCOSYLTRANSFERASE METAL-BINDING SETRANSFERASE
Ref.: ELIMINATION OF COMPETING HYDROLYSIS AND COUPLING SI REACTIONS OF A CYCLODEXTRIN GLUCANOTRANSFERASE BY D EVOLUTION. BIOCHEM.J. V. 413 517 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BMW - GLC GLC G6D ACI GLC GLC GLC 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 GLC G6D ACI GLC GLC GLC; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC G6D ACI GLC GLC GLC 1 1
2 GLC G6D ADH GLC 0.948052 1
3 GLC G6D ACI GLC 0.948052 1
4 GLC ACI G6D BGC 0.948052 1
5 GLC ACI GLD GLC 0.948052 1
6 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.855422 0.957447
7 ACI G6D GLC ACI G6D BGC 0.855422 0.957447
8 AC1 GLC AC1 BGC 0.855422 0.957447
9 ACI GLD GLC ACI G6D BGC 0.855422 0.957447
10 DAF GLC DAF GLC GLC 0.855422 0.957447
11 BGC GLC AC1 GLC GLC GLC AC1 0.855422 0.957447
12 ACI GLD GLC GAL 0.759036 1
13 DAF BGC GLC 0.759036 1
14 DAF GLC GLC 0.759036 1
15 BGC GLC DAF GLC GLC GLC DAF 0.714286 0.882353
16 DAF GLC 0.698795 1
17 DAF BGC 0.698795 1
18 GLC GLC AGL HMC GLC 0.59596 0.877551
19 GLC GLC ACI G6D GLC GLC 0.59596 0.877551
20 GLC GLC DAF BGC 0.59596 0.877551
21 ACR GLC GLC GLC 0.59596 0.877551
22 CEY 0.571429 0.733333
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.733333
24 MAN BMA BMA 0.571429 0.733333
25 GLC BGC GLC 0.571429 0.733333
26 GLC BGC BGC 0.571429 0.733333
27 MAN BMA BMA BMA BMA BMA 0.571429 0.733333
28 BGC BGC BGC BGC BGC BGC 0.571429 0.733333
29 BGC GLC GLC GLC 0.571429 0.733333
30 B4G 0.571429 0.733333
31 CT3 0.571429 0.733333
32 GLA GAL GLC 0.571429 0.733333
33 CE8 0.571429 0.733333
34 BGC GLC GLC GLC GLC 0.571429 0.733333
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.733333
36 BMA MAN BMA 0.571429 0.733333
37 MT7 0.571429 0.733333
38 BGC BGC BGC BGC BGC 0.571429 0.733333
39 BGC GLC GLC 0.571429 0.733333
40 MAN MAN BMA BMA BMA BMA 0.571429 0.733333
41 GLC BGC BGC BGC BGC 0.571429 0.733333
42 MLR 0.571429 0.733333
43 BMA BMA BMA BMA BMA 0.571429 0.733333
44 MAN BMA BMA BMA BMA 0.571429 0.733333
45 CE6 0.571429 0.733333
46 DXI 0.571429 0.733333
47 BGC BGC BGC BGC 0.571429 0.733333
48 GAL GAL GAL 0.571429 0.733333
49 GLA GAL BGC 0.571429 0.733333
50 GLC GAL GAL 0.571429 0.733333
51 BGC BGC BGC GLC 0.571429 0.733333
52 BMA BMA BMA BMA BMA BMA 0.571429 0.733333
53 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.733333
54 BGC BGC BGC 0.571429 0.733333
55 CE5 0.571429 0.733333
56 MTT 0.571429 0.733333
57 BGC BGC GLC 0.571429 0.733333
58 CEX 0.571429 0.733333
59 GLC GLC GLC GLC GLC 0.571429 0.733333
60 BMA BMA BMA 0.571429 0.733333
61 GLC GLC BGC 0.571429 0.733333
62 GLC BGC BGC BGC BGC BGC 0.571429 0.733333
63 CTT 0.571429 0.733333
64 GLC BGC BGC BGC 0.571429 0.733333
65 CTR 0.571429 0.733333
66 GLC ACI G6D GLC 0.555556 0.877551
67 GLC ACI GLD GAL 0.555556 0.877551
68 ACR GLC 0.530612 0.877551
69 ACR GLC GLC GLC GLC 0.530612 0.877551
70 LAT 0.519481 0.733333
71 GLA GLA 0.519481 0.733333
72 GLA GAL 0.519481 0.733333
73 BGC GAL 0.519481 0.733333
74 CBK 0.519481 0.733333
75 BMA GAL 0.519481 0.733333
76 B2G 0.519481 0.733333
77 MAB 0.519481 0.733333
78 MAL 0.519481 0.733333
79 N9S 0.519481 0.733333
80 GAL BGC 0.519481 0.733333
81 GLC GAL 0.519481 0.733333
82 CBI 0.519481 0.733333
83 LBT 0.519481 0.733333
84 BGC BMA 0.519481 0.733333
85 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.519231 0.823529
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.511628 0.733333
87 ABD 0.505155 0.854167
88 BGC GLA GAL FUC 0.489362 0.755556
89 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.843137
90 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.843137
91 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.843137
92 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.843137
93 BMA BMA GLA BMA BMA 0.483516 0.733333
94 AGL GLC HMC AGL GLC BGC 0.481481 0.823529
95 GLC GLC GLC BGC 0.472527 0.733333
96 GAC 0.47 0.955556
97 TXT 0.47 0.955556
98 LAT FUC 0.466667 0.755556
99 8B7 0.466667 0.755556
100 GLC GAL FUC 0.466667 0.755556
101 FUC GAL GLC 0.466667 0.755556
102 BGC GAL FUC 0.466667 0.755556
103 GLA GAL GAL 0.465116 0.733333
104 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.45 0.73913
105 LAT GLA 0.45 0.733333
106 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.45 0.73913
107 BGC BGC BGC XYS BGC BGC 0.45 0.73913
108 AAO 0.449541 0.836735
109 ARE 0.449541 0.836735
110 G2F BGC BGC BGC BGC BGC 0.444444 0.66
111 FUC BGC GAL 0.444444 0.755556
112 NGA GAL BGC 0.442105 0.836735
113 GAL NGA GLA BGC GAL 0.441176 0.836735
114 GAL FUC 0.440476 0.733333
115 BGC BGC BGC XYS GAL 0.435644 0.73913
116 BMA BMA BMA BMA 0.428571 0.695652
117 BGC BGC XYS BGC 0.424242 0.73913
118 G2I 0.419355 0.795918
119 G3I 0.419355 0.795918
120 GLC GLC XYP 0.419355 0.733333
121 GLA EGA 0.418605 0.73913
122 NGA GLA GAL BGC 0.417476 0.836735
123 MMA MAN 0.416667 0.73913
124 DR5 0.416667 0.73913
125 GLA GAL NAG FUC GAL GLC 0.412281 0.82
126 GLA GAL BGC 5VQ 0.411111 0.708333
127 GLC GAL NAG GAL 0.407767 0.836735
128 LAT NAG GAL 0.407767 0.836735
129 GAL BGC BGC BGC XYS BGC XYS 0.407407 0.73913
130 BGC BGC BGC XYS BGC XYS GAL 0.407407 0.73913
131 XYT 0.406593 0.6
132 OXZ BGC BGC 0.404255 0.722222
133 GAL NAG GAL GLC 0.401961 0.836735
134 BGC GAL NAG GAL 0.401961 0.836735
135 QPS 0.401869 0.836735
136 ACR 0.401869 0.836735
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BMW; Ligand: GLC GLC G6D ACI GLC GLC GLC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3bmw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3VM7 GLC 35.3659
2 5A2B MAL 46.4789
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