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
358.296 n/a O1C(O...
GLC GLC G6D ACI GLC GLC GLC A:691;
Valid;
none;
submit data
1135.05 n/a O(C1O...
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: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC G6D ACI GLC GLC GLC 1 1
2 GLC ACI GLD GLC 0.948052 1
3 GLC G6D ADH GLC 0.948052 1
4 GLC G6D ACI GLC 0.948052 1
5 GLC ACI G6D BGC 0.948052 1
6 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.855422 0.954545
7 ACI G6D GLC ACI G6D BGC 0.855422 0.954545
8 ACI GLD GLC ACI G6D BGC 0.855422 0.954545
9 DAF GLC DAF GLC GLC 0.855422 0.954545
10 AC1 GLC AC1 BGC 0.855422 0.954545
11 BGC GLC AC1 GLC GLC GLC AC1 0.855422 0.954545
12 DAF GLC GLC 0.771084 1
13 ACI GLD GLC GAL 0.771084 1
14 DAF BGC GLC 0.771084 1
15 BGC GLC DAF GLC GLC GLC DAF 0.721649 0.875
16 DAF BGC 0.710843 1
17 DAF GLC 0.710843 1
18 GLC GLC AGL HMC GLC 0.58 0.891304
19 GLC GLC ACI G6D GLC GLC 0.58 0.891304
20 ACR GLC GLC GLC 0.58 0.891304
21 GLC GLC DAF BGC 0.58 0.891304
22 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.785714
23 MT7 0.571429 0.785714
24 GLC BGC BGC BGC BGC 0.571429 0.785714
25 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.785714
26 GLA GAL GLC 0.571429 0.785714
27 GAL GAL GAL 0.571429 0.785714
28 CE5 0.571429 0.785714
29 BMA BMA BMA BMA BMA BMA 0.571429 0.785714
30 CE6 0.571429 0.785714
31 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.785714
32 BGC BGC BGC GLC 0.571429 0.785714
33 BGC BGC BGC BGC BGC BGC 0.571429 0.785714
34 BGC GLC GLC GLC 0.571429 0.785714
35 BMA MAN BMA 0.571429 0.785714
36 MTT 0.571429 0.785714
37 GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.785714
38 GLC BGC BGC 0.571429 0.785714
39 CE8 0.571429 0.785714
40 GLC GLC BGC 0.571429 0.785714
41 MAN BMA BMA BMA BMA 0.571429 0.785714
42 GLC GAL GAL 0.571429 0.785714
43 CEX 0.571429 0.785714
44 BMA BMA BMA BMA BMA 0.571429 0.785714
45 MAN MAN BMA BMA BMA BMA 0.571429 0.785714
46 B4G 0.571429 0.785714
47 GLC GLC GLC GLC GLC GLC GLC 0.571429 0.785714
48 BGC GLC GLC GLC GLC 0.571429 0.785714
49 DXI 0.571429 0.785714
50 CTT 0.571429 0.785714
51 CTR 0.571429 0.785714
52 CEY 0.571429 0.785714
53 GLC BGC GLC 0.571429 0.785714
54 MAN BMA BMA 0.571429 0.785714
55 BGC GLC GLC 0.571429 0.785714
56 MLR 0.571429 0.785714
57 GLC GLC BGC GLC GLC GLC GLC 0.571429 0.785714
58 CT3 0.571429 0.785714
59 GLC GLC GLC GLC GLC 0.571429 0.785714
60 GLC BGC BGC BGC BGC BGC 0.571429 0.785714
61 BMA BMA BMA 0.571429 0.785714
62 MAN BMA BMA BMA BMA BMA 0.5625 0.767442
63 BMA BMA BMA BMA BMA BMA MAN 0.5625 0.767442
64 GLC ACI GLD GAL 0.54 0.891304
65 GLC ACI G6D GLC 0.54 0.891304
66 ACR GLC 0.536082 0.891304
67 ACR GLC GLC GLC GLC 0.536082 0.891304
68 GAL BGC 0.519481 0.785714
69 B2G 0.519481 0.785714
70 BMA BMA 0.519481 0.785714
71 GLA GAL 0.519481 0.785714
72 MAB 0.519481 0.785714
73 GAL GLC 0.519481 0.785714
74 BGC BMA 0.519481 0.785714
75 CBK 0.519481 0.785714
76 BMA GAL 0.519481 0.785714
77 MAL MAL 0.519481 0.767442
78 GLC BGC 0.519481 0.785714
79 GLC GAL 0.519481 0.785714
80 CBI 0.519481 0.785714
81 LAT 0.519481 0.785714
82 MAL 0.519481 0.785714
83 BGC GLC 0.519481 0.785714
84 LBT 0.519481 0.785714
85 N9S 0.519481 0.785714
86 BGC GAL 0.519481 0.785714
87 GLA GLA 0.519481 0.785714
88 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.519231 0.833333
89 BGC BGC BGC BGC 0.511628 0.785714
90 BGC BGC BGC BGC BGC BGC BGC BGC 0.511628 0.785714
91 ABD 0.505155 0.869565
92 BMA BMA GLA BMA BMA 0.5 0.785714
93 BGC BGC GLC 0.488095 0.785714
94 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.854167
95 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.854167
96 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.854167
97 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.854167
98 FUC LAT 0.483146 0.809524
99 BGC GAL FUC 0.483146 0.809524
100 FUC GAL GLC 0.483146 0.809524
101 GLC GAL FUC 0.483146 0.809524
102 LAT FUC 0.483146 0.809524
103 BGC GLA GAL FUC 0.473684 0.809524
104 GLC GLC GLC BGC 0.472527 0.785714
105 TXT 0.47 0.931818
106 GAC 0.47 0.931818
107 LAT GLA 0.468354 0.785714
108 GLA GAL BGC 0.465116 0.785714
109 GLA GAL GAL 0.465116 0.785714
110 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.464646 0.75
111 BGC BGC BGC XYS BGC BGC 0.464646 0.75
112 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.464646 0.75
113 AAO 0.462963 0.851064
114 ARE 0.462963 0.851064
115 AGL GLC HMC AGL GLC BGC 0.459459 0.833333
116 GLC GLC GLC GLC GLC GLC 0.450549 0.785714
117 BGC BGC BGC XYS GAL 0.45 0.75
118 GLC GLC GLC G6D ADH GLC 0.445455 0.836735
119 FUC BGC GAL 0.444444 0.809524
120 GLC GLC BGC XYS BGC XYS 0.444444 0.75
121 GLA GAL BGC 5VQ 0.443182 0.755556
122 NGA GAL BGC 0.442105 0.851064
123 GAL NGA GLA BGC GAL 0.441176 0.851064
124 GAL FUC 0.440476 0.785714
125 GLA EGA 0.435294 0.790698
126 GLA GAL GLC NBU 0.428571 0.723404
127 BGC BGC XYS BGC 0.424242 0.75
128 GLC GAL NAG GAL 0.421569 0.851064
129 GAL BGC BGC BGC XYS BGC XYS 0.420561 0.75
130 BGC BGC BGC XYS BGC XYS GAL 0.420561 0.75
131 G2I 0.419355 0.770833
132 G3I 0.419355 0.770833
133 GLC GLC XYP 0.419355 0.785714
134 GLC AGL GLC HMC 0.418182 0.833333
135 NGA GLA GAL BGC 0.417476 0.851064
136 DR5 0.416667 0.790698
137 MMA MAN 0.416667 0.790698
138 ACR 0.415094 0.851064
139 QPS 0.415094 0.851064
140 G2F BGC BGC BGC BGC BGC 0.413043 0.702128
141 ACG 0.40708 0.8125
142 GLC BGC BGC BGC XYS BGC XYS XYS 0.40566 0.733333
143 GLC BGC BGC XYS BGC XYS XYS GAL 0.405405 0.75
144 FUC GAL NAG GAL BGC 0.405405 0.833333
145 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.405405 0.75
146 GAL BGC BGC BGC XYS XYS 0.405405 0.75
147 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.405405 0.75
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.405405 0.75
149 OXZ BGC BGC 0.404255 0.698113
150 BGC GAL NAG GAL 0.401961 0.851064
151 GAL NAG GAL BGC 0.401961 0.851064
152 LAT NAG GAL 0.401961 0.851064
153 GLA GAL NAG FUC GAL GLC 0.4 0.833333
154 BMA MAN MAN 0.4 0.785714
155 QV4 0.4 0.851064
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: 42
This union binding pocket(no: 1) in the query (biounit: 3bmw.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TVD BGC 0.000000968 0.64109 1.1713
2 1ESW ACR 0.003248 0.43461 2.6
3 3KLL MAL 0.000005579 0.44248 3.80674
4 4S3R 7SA 0.001563 0.44039 4.09956
5 1GJW MAL 0.002735 0.44293 4.86656
6 3UER BTU 0.00000046 0.61757 6.41221
7 2GDV BGC 0.000004755 0.50929 6.74603
8 5CGM MAL 0.001921 0.44547 7.17423
9 3CZG GLC 0.00009988 0.52717 7.45342
10 2FHF GLC GLC GLC GLC 0.00001858 0.47333 8.19912
11 3K8L CEY 0.0000000918 0.57644 8.66966
12 3K8L MT7 0.0000001638 0.51876 8.66966
13 2WT9 NIO 0.03146 0.40069 11.0638
14 3AXI GLC 0.00005593 0.5004 13.073
15 5DO8 BGC 0.00001151 0.45163 15.3153
16 2ZID GLC GLC GLC 0.00001032 0.53942 15.4696
17 5BRP PNG 0.001065 0.47868 16.7254
18 3WY2 BGC 0.000001988 0.55792 18.0297
19 4U31 MVP 0.0009265 0.45034 19.1801
20 1UA7 ACI GLD GLC ACI G6D BGC 0.0000000226 0.59054 22.5118
21 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.000001158 0.57923 23.0384
22 2PWG CTS 0.00004613 0.49861 25.8993
23 4HPH SUC 0.00001083 0.47897 25.9392
24 3GBE NOJ 0.000002484 0.45124 27.0609
25 1VB9 GLC GLC GLC GLC GLC GLC 0.0000001173 0.61131 29.0598
26 1JDC GLC GLC GLC GLC 0.000003728 0.53387 31.7016
27 1J0I GLC GLC GLC 0.00000002566 0.6878 31.9728
28 1UH4 GLC GLC GLC 0.00000003309 0.57198 33.752
29 3EDF ACX 0.0000000408 0.62324 33.777
30 3EDF CE6 0.00000006682 0.60667 33.777
31 1LWJ ACG 0.0000002618 0.5732 34.9206
32 3VM7 GLC 0.00000004568 0.72691 35.3659
33 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.000001093 0.46571 37.2671
34 1PIG AGL GLC HMC AGL GLC BGC 0.0000002807 0.61 37.5
35 4W93 3L9 0.0000002507 0.60645 38.3064
36 2D3N GLC GLC GLC GLC 0.0000004003 0.60834 39.3814
37 2D3N GLC 0.000000278 0.60834 39.3814
38 2D3N GLC GLC GLC GLC GLC GLC 0.0000003357 0.60834 39.3814
39 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0000008229 0.61815 40.8247
40 1G94 DAF GLC DAF GLC GLC 0.00000006998 0.58197 42.6339
41 2GVY GLC GLC 0.00000000001768 0.61648 44.1423
42 5A2B MAL 0.00000000002352 0.62805 46.4789
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