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Receptor
PDB id Resolution Class Description Source Keywords
8CGT 2.4 Å EC: 2.4.1.19 STRUCTURE OF CYCLODEXTRIN GLYCOSYLTRANSFERASE COMPLEXED WITH MALTOHEXAOSE BACILLUS CIRCULANS GLYCOSYLTRANSFERASE STARCH DEGRADATION CYCLODEXTRIN TRANS
Ref.: SUBSTRATE BINDING TO A CYCLODEXTRIN GLYCOSYLTRANSFE MUTATIONS INCREASING THE GAMMA-CYCLODEXTRIN PRODUCT 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 MALTOHEXAOSE BACILLUS CIRCULANS GLYCOSYLTRANSFERASE STARCH DEGRADATION CYCLODEXTRIN TRANS
Ref.: SUBSTRATE BINDING TO A CYCLODEXTRIN GLYCOSYLTRANSFE MUTATIONS INCREASING THE GAMMA-CYCLODEXTRIN PRODUCT 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: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SGC BGC SGC BGC SGC BGC SGC 1 1
2 TM6 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 BGC BGC SGC MGL 0.653333 0.947368
9 MGL SGC GLC GLC 0.653333 0.947368
10 MGL SGC BGC BGC 0.653333 0.947368
11 GTM BGC BGC 0.643836 0.947368
12 SGC SGC BGC 0.630769 0.972222
13 GS1 GLC GS1 0.630769 0.972222
14 SGC BGC SGC GS1 0.575 1
15 BGC BGC SSG PIH 0.534884 0.837209
16 GTM BGC BGC GDA 0.53012 0.765957
17 GLC SSG SGC SGC MA3 0.520548 0.947368
18 BGC SSG SSG SGC MA3 0.520548 0.947368
19 BGC SGC SGC GTM 0.520548 0.947368
20 1FT 0.506667 0.782609
21 GLC MA1 0.464789 0.944444
22 LBT 0.463768 0.916667
23 MAL 0.463768 0.916667
24 GLA GAL 0.463768 0.916667
25 B2G 0.463768 0.916667
26 BGC BMA 0.463768 0.916667
27 BMA GAL 0.463768 0.916667
28 MAB 0.463768 0.916667
29 GAL BGC 0.463768 0.916667
30 BGC GAL 0.463768 0.916667
31 GLC GAL 0.463768 0.916667
32 N9S 0.463768 0.916667
33 CBI 0.463768 0.916667
34 GLA GLA 0.463768 0.916667
35 LAT 0.463768 0.916667
36 CBK 0.463768 0.916667
37 GLC SSG SSG SGC 0.44 0.944444
38 BGC GLC GLC GLC 0.438356 0.916667
39 GLC GLC BGC 0.438356 0.916667
40 MAN BMA BMA BMA BMA BMA 0.438356 0.916667
41 BGC BGC BGC BGC BGC BGC 0.438356 0.916667
42 CTT 0.438356 0.916667
43 BGC BGC BGC BGC BGC 0.438356 0.916667
44 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.438356 0.916667
45 CT3 0.438356 0.916667
46 MT7 0.438356 0.916667
47 CE6 0.438356 0.916667
48 GLC BGC BGC 0.438356 0.916667
49 B4G 0.438356 0.916667
50 GLA GAL GLC 0.438356 0.916667
51 CEY 0.438356 0.916667
52 GLA GAL BGC 0.438356 0.916667
53 BMA MAN BMA 0.438356 0.916667
54 MTT 0.438356 0.916667
55 CEX 0.438356 0.916667
56 GLC GLC GLC GLC GLC 0.438356 0.916667
57 DXI 0.438356 0.916667
58 GLC BGC GLC 0.438356 0.916667
59 CE5 0.438356 0.916667
60 BGC BGC BGC BGC 0.438356 0.916667
61 BGC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
62 GAL GAL GAL 0.438356 0.916667
63 CE8 0.438356 0.916667
64 BGC GLC GLC GLC GLC 0.438356 0.916667
65 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
66 BMA BMA BMA 0.438356 0.916667
67 CTR 0.438356 0.916667
68 GLC GAL GAL 0.438356 0.916667
69 GLC BGC BGC BGC BGC BGC 0.438356 0.916667
70 BGC BGC BGC 0.438356 0.916667
71 GLC BGC BGC BGC BGC 0.438356 0.916667
72 BGC BGC GLC 0.438356 0.916667
73 BGC GLC GLC 0.438356 0.916667
74 BMA BMA BMA BMA BMA BMA 0.438356 0.916667
75 MLR 0.438356 0.916667
76 MAN BMA BMA 0.438356 0.916667
77 BGC BGC BGC GLC 0.438356 0.916667
78 GLC BGC BGC BGC 0.438356 0.916667
79 MAN BMA BMA BMA BMA 0.438356 0.916667
80 BMA BMA BMA BMA BMA 0.438356 0.916667
81 MAN MAN BMA BMA BMA BMA 0.438356 0.916667
82 SMD 0.432432 0.947368
83 GLA GAL GAL 0.428571 0.916667
84 WZ1 0.407895 0.947368
85 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 with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 8cgt.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5OPM DTP 1.04603
2 5FJJ MAN 1.31579
3 4CU7 GIF 1.90058
4 4XJ6 GH3 1.9656
5 4S3R 7SA 2.04678
6 2GDV BGC 2.18254
7 1GJW MAL 2.35479
8 5CQG 55C 3.18792
9 5T63 ALA ALA ALA ALA 3.26975
10 3UER TUR 3.35878
11 3UER BTU 3.35878
12 3WUC GLC GAL 4.37956
13 3KLL MAL 4.82456
14 4TVD BGC 4.97076
15 5JBE GLC GLC GLC GLC GLC 4.97076
16 5TFZ 7BC 5.33333
17 3CZG GLC 7.45342
18 5CGM MAL 7.89474
19 4U31 MVP 8.34553
20 4ZJS 4P0 9.56522
21 6BS6 GLC GLC GLC GLC GLC GLC GLC 10
22 6BS6 GLC GLC GLC GLC 10
23 2FHF GLC GLC GLC GLC 11.6959
24 1UH4 GLC GLC GLC 13.1868
25 1JG9 GLC 13.3758
26 3AXI GLC 13.5823
27 1PIG AGL GLC HMC AGL GLC BGC 14.7177
28 4HPH SUC 15.0268
29 3GBE NOJ 15.4122
30 5BRP PNG 15.669
31 2ZID GLC GLC GLC 15.8379
32 5WCZ NOJ 16.2116
33 2GJP BGC GLC DAF GLC GLC GLC DAF 17.1134
34 3WY2 BGC 17.8439
35 5ZCE MTT 18.1982
36 5DO8 BGC 18.3784
37 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 24.5409
38 2D3N GLC 26.8041
39 2D3N GLC GLC GLC GLC GLC GLC 26.8041
40 2D3N GLC GLC GLC GLC 26.8041
41 1JDC GLC GLC GLC GLC 30.0699
42 1VB9 GLC GLC GLC GLC GLC GLC 30.4274
43 3EDF ACX 32.6123
44 3EDF CE6 32.6123
45 1J0I GLC GLC GLC 32.6531
46 2PWG CTS 32.9137
47 3VM7 GLC 33.9431
48 4W93 3L9 34.4758
49 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 35.8178
50 1LWJ ACG 36.0544
51 6A0J GLC GLC GLC GLC 39.4904
52 1G94 DAF GLC DAF GLC GLC 39.7321
53 1UA7 ACI GLD GLC ACI G6D BGC 40.0474
54 5A2B MAL 45.8753
55 4E2O ACI G6D GLC ACI G6D BGC 47.1366
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