Receptor
PDB id Resolution Class Description Source Keywords
8CGT 2.4 Å EC: 2.4.1.19 STRUCTURE OF CYCLODEXTRIN GLYCOSYLTRANSFERASE COMPLEXED WITH A THIO-MALTOHEXAOSE BACILLUS CIRCULANS GLYCOSYLTRANSFERASE STARCH DEGRADATION CYCLODEXTRIN
Ref.: SUBSTRATE BINDING TO A CYCLODEXTRIN GLYCOSYLTRANSFERASE AND MUTATIONS INCREASING THE GAMMA-CYCLODEXTRIN PRODUCTION. EUR.J.BIOCHEM. V. 255 710 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:685;
A:686;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
TM6 A:701;
Valid;
none;
submit data
1039.06 C36 H62 O28 S3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
8CGT 2.4 Å EC: 2.4.1.19 STRUCTURE OF CYCLODEXTRIN GLYCOSYLTRANSFERASE COMPLEXED WITH A THIO-MALTOHEXAOSE BACILLUS CIRCULANS GLYCOSYLTRANSFERASE STARCH DEGRADATION CYCLODEXTRIN
Ref.: SUBSTRATE BINDING TO A CYCLODEXTRIN GLYCOSYLTRANSFERASE AND MUTATIONS INCREASING THE GAMMA-CYCLODEXTRIN PRODUCTION. EUR.J.BIOCHEM. V. 255 710 1998
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5CGT - GLC C6 H12 O6 C([C@@H]1[....
2 9CGT - TM5 C30 H52 O23 S3 C([C@@H]1[....
3 8CGT - TM6 C36 H62 O28 S3 C([C@@H]1[....
4 1CGU - GLC GLC n/a n/a
5 3CGT - BCD C42 H70 O35 C([C@@H]1[....
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: TM6; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 TM6 1 1
2 BGC SGC BGC SGC BGC SGC BGC SGC 1 1
3 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.760563 1
4 TM5 0.746479 1
5 GLC SGC 0.672131 0.972222
6 TCB 0.672131 0.972222
7 GLC SGC SGC MGL 0.653333 0.947368
8 MGL SGC GLC GLC 0.653333 0.947368
9 BGC BGC SGC MGL 0.653333 0.947368
10 GTM BGC BGC 0.643836 0.947368
11 SGC SGC BGC 0.630769 0.972222
12 SGC BGC SGC GS1 0.575 1
13 GTM BGC BGC GDA 0.548781 0.755556
14 BGC BGC SSG PIH 0.534884 0.837209
15 BGC SGC SGC GTM 0.520548 0.947368
16 BGC SSG SSG SGC MA3 0.520548 0.947368
17 GLC SSG SGC SGC MA3 0.520548 0.947368
18 1FT 0.506667 0.782609
19 GLC MA1 0.464789 0.944444
20 CBK 0.463768 0.916667
21 GAL BGC 0.463768 0.916667
22 BMA GAL 0.463768 0.916667
23 MAL MAL 0.463768 0.891892
24 BGC GAL 0.463768 0.916667
25 GAL GLC 0.463768 0.916667
26 BGC GLC 0.463768 0.916667
27 CBI 0.463768 0.916667
28 GLA GLA 0.463768 0.916667
29 GLC GAL 0.463768 0.916667
30 LAT 0.463768 0.916667
31 LBT 0.463768 0.916667
32 GLA GAL 0.463768 0.916667
33 MAB 0.463768 0.916667
34 BMA BMA 0.463768 0.916667
35 BGC BMA 0.463768 0.916667
36 N9S 0.463768 0.916667
37 MAL 0.463768 0.916667
38 B2G 0.463768 0.916667
39 GLC BGC 0.463768 0.916667
40 GLC SSG SSG SGC 0.44 0.944444
41 B4G 0.438356 0.916667
42 GLC BGC BGC BGC BGC BGC 0.438356 0.916667
43 DXI 0.438356 0.916667
44 GLA GAL GLC 0.438356 0.916667
45 CTT 0.438356 0.916667
46 CE5 0.438356 0.916667
47 BGC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
48 CEX 0.438356 0.916667
49 CTR 0.438356 0.916667
50 MAN BMA BMA BMA BMA 0.438356 0.916667
51 CE6 0.438356 0.916667
52 BGC GLC GLC 0.438356 0.916667
53 BGC GLC GLC GLC GLC 0.438356 0.916667
54 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.438356 0.916667
55 MAN MAN BMA BMA BMA BMA 0.438356 0.916667
56 GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
57 GLC GAL GAL 0.438356 0.916667
58 GAL GAL GAL 0.438356 0.916667
59 BGC BGC BGC BGC BGC BGC 0.438356 0.916667
60 BMA MAN BMA 0.438356 0.916667
61 BMA BMA BMA BMA BMA 0.438356 0.916667
62 GLC GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
63 BGC BGC BGC GLC 0.438356 0.916667
64 GLC BGC GLC 0.438356 0.916667
65 GLC BGC BGC BGC BGC 0.438356 0.916667
66 CE8 0.438356 0.916667
67 MT7 0.438356 0.916667
68 MAN BMA BMA 0.438356 0.916667
69 CT3 0.438356 0.916667
70 GLC GLC BGC GLC GLC GLC GLC 0.438356 0.916667
71 CEY 0.438356 0.916667
72 GLC BGC BGC 0.438356 0.916667
73 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
74 MLR 0.438356 0.916667
75 BMA BMA BMA BMA BMA BMA 0.438356 0.916667
76 GLC GLC BGC 0.438356 0.916667
77 BMA BMA BMA 0.438356 0.916667
78 MTT 0.438356 0.916667
79 GLC GLC GLC GLC GLC 0.438356 0.916667
80 BGC GLC GLC GLC 0.438356 0.916667
81 SMD 0.432432 0.947368
82 GLA GAL GAL 0.428571 0.916667
83 GLA GAL BGC 0.428571 0.916667
84 MAN BMA BMA BMA BMA BMA 0.415584 0.891892
85 BMA BMA BMA BMA BMA BMA MAN 0.415584 0.891892
86 WZ1 0.407895 0.947368
87 BGC BGC BGC BGC 0.407407 0.916667
88 BGC BGC BGC BGC BGC BGC BGC BGC 0.407407 0.916667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 8CGT; Ligand: TM6; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 8cgt.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJJ MAN 0.02394 0.41053 1.31579
2 4CU7 GIF 0.02082 0.40141 1.90058
3 1ESW ACR 0.01427 0.40559 2
4 4S3R 7SA 0.002706 0.4266 2.04678
5 2GDV BGC 0.00002764 0.47186 2.18254
6 1GJW MAL 0.004304 0.43509 2.35479
7 3UER BTU 0.000006955 0.56395 3.35878
8 3KLL MAL 0.00004004 0.50677 4.82456
9 4TVD BGC 0.00001986 0.41191 4.97076
10 5JBE GLC GLC GLC GLC GLC 0.0001139 0.40226 4.97076
11 5CGM MAL 0.004947 0.42766 7.89474
12 4U31 MVP 0.0008957 0.44724 8.34553
13 3K8L CEY 0.000000424 0.55897 10.0149
14 3K8L MT7 0.0000009142 0.50316 10.0149
15 2FHF GLC GLC GLC GLC 0.0001069 0.45017 11.6959
16 1UH4 GLC GLC GLC 0.00000003775 0.57946 13.1868
17 3AXI GLC 0.0002898 0.47073 13.5823
18 1PIG AGL GLC HMC AGL GLC BGC 0.0000002344 0.60677 14.7177
19 4HPH SUC 0.0001947 0.42762 15.0268
20 3GBE NOJ 0.0001456 0.40147 15.4122
21 2ZID GLC GLC GLC 0.0001761 0.43495 15.8379
22 2GJP BGC GLC DAF GLC GLC GLC DAF 0.000007543 0.56757 17.1134
23 3WY2 BGC 0.00002401 0.51324 17.8439
24 5DO8 BGC 0.0002101 0.40292 18.3784
25 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00001038 0.53205 24.5409
26 2D3N GLC 0.000006259 0.54318 26.8041
27 2D3N GLC GLC GLC GLC 0.000008682 0.54318 26.8041
28 2D3N GLC GLC GLC GLC GLC GLC 0.00000743 0.54314 26.8041
29 1JDC GLC GLC GLC GLC 0.000023 0.49288 30.0699
30 1VB9 GLC GLC GLC GLC GLC GLC 0.0000008752 0.53618 30.4274
31 3EDF ACX 0.0000001914 0.5691 32.6123
32 3EDF CE6 0.0000002917 0.5691 32.6123
33 1J0I GLC GLC GLC 0.0000003802 0.63353 32.6531
34 2PWG CTS 0.0007843 0.42235 32.9137
35 3VM7 GLC 0.0000008018 0.65994 33.9431
36 4W93 3L9 0.0000002634 0.59887 34.4758
37 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.000009106 0.53449 35.8178
38 1LWJ ACG 0.000001904 0.52795 36.0544
39 1G94 DAF GLC DAF GLC GLC 0.00000008699 0.58629 39.7321
40 1UA7 ACI GLD GLC ACI G6D BGC 0.00000002126 0.59926 40.0474
41 2GVY GLC GLC 0.000000000319 0.57116 40.5858
42 5A2B MAL 0.0000000002319 0.58785 45.8753
43 4E2O ACI G6D GLC ACI G6D BGC 0.0000000000364 0.77871 47.1366
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