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Receptor
PDB id Resolution Class Description Source Keywords
2PWG 2.2 Å EC: 5.4.99.11 CRYSTAL STRUCTURE OF THE TREHALULOSE SYNTHASE MUTB FROM PSEU MESOACIDOPHILA MX-45 COMPLEXED TO THE INHIBITOR CASTANOSPER PSEUDOMONAS MESOACIDOPHILA TREHALULOSE SYNTHASE SUCROSE ISOMERASE ALPHA-AMYLASE FAMIL(BETA/ALPHA)8 BARREL ENZYME INHIBITOR COMPLEX ISOMERASE
Ref.: TREHALULOSE SYNTHASE NATIVE AND CARBOHYDRATE COMPLE STRUCTURES PROVIDE INSIGHTS INTO SUCROSE ISOMERIZAT J.BIOL.CHEM. V. 61 100 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:7000;
B:7001;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CTS A:8000;
B:8001;
Valid;
Valid;
none;
none;
Ki = 15 uM
189.209 C8 H15 N O4 C1C[N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PWG 2.2 Å EC: 5.4.99.11 CRYSTAL STRUCTURE OF THE TREHALULOSE SYNTHASE MUTB FROM PSEU MESOACIDOPHILA MX-45 COMPLEXED TO THE INHIBITOR CASTANOSPER PSEUDOMONAS MESOACIDOPHILA TREHALULOSE SYNTHASE SUCROSE ISOMERASE ALPHA-AMYLASE FAMIL(BETA/ALPHA)8 BARREL ENZYME INHIBITOR COMPLEX ISOMERASE
Ref.: TREHALULOSE SYNTHASE NATIVE AND CARBOHYDRATE COMPLE STRUCTURES PROVIDE INSIGHTS INTO SUCROSE ISOMERIZAT J.BIOL.CHEM. V. 61 100 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
7 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
8 4HPH - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZCE - MTT C24 H42 O21 C([C@@H]1[....
2 5ZCC - MAL C12 H22 O11 C([C@@H]1[....
3 5ZCD - MLR C18 H32 O16 C([C@@H]1[....
4 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
5 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
7 2PWF - BGC C6 H12 O6 C([C@@H]1[....
8 2PWE - SUC C12 H22 O11 C([C@@H]1[....
9 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
10 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
11 4M56 - GLO C6 H12 O6 C([C@H]([C....
12 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 3AXH - GLC GLC n/a n/a
14 3AXI - GLC C6 H12 O6 C([C@@H]1[....
15 3A4A - GLC C6 H12 O6 C([C@@H]1[....
16 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
17 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
18 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - SUC C12 H22 O11 C([C@@H]1[....
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CTS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CTS 1 1
2 X05 0.55 0.897959
3 SWA 0.487179 0.977778
4 GC2 0.44898 0.814815
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PWG; Ligand: CTS; Similar sites found with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 2pwg.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 1.43885
2 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 1.43885
3 2HZL PYR 1.97842
4 1YFS ALA 2.15054
5 4X3R 686 2.15827
6 3TTY GLA 2.51799
7 1QFT HSM 2.85714
8 5L7V GNL 3.05755
9 4UCF GLA 3.05755
10 5TFZ 7BC 3.33333
11 1PIG AGL GLC HMC AGL GLC BGC 3.42742
12 5X7Q GLC GLC GLC 3.59712
13 1ESW ACR 3.6
14 5FR0 SIZ 3.77698
15 6GN6 GLC 4.25056
16 4UOZ GLA 4.67626
17 1Z6K OAA 4.77816
18 4GGZ BTN 5.21739
19 4TVD BGC 5.93525
20 3KLL MAL 5.93525
21 1G94 DAF GLC DAF GLC GLC 6.02679
22 1UA7 ACI GLD GLC ACI G6D BGC 6.3981
23 4S3R 7SA 6.47482
24 4U6D 3DY 7.24638
25 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 7.73381
26 1GJW MAL 8.63309
27 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 9.31677
28 4W93 3L9 10.8871
29 1UH4 GLC GLC GLC 11.6906
30 1JDC GLC GLC GLC GLC 12.1212
31 4U31 MVP 13.4892
32 2FHF GLC GLC GLC GLC 14.7482
33 6BS6 GLC GLC GLC GLC 14.7482
34 6BS6 GLC GLC GLC GLC GLC GLC GLC 14.7482
35 4PTN GXV 16.9096
36 2D3N GLC 17.3196
37 2D3N GLC GLC GLC GLC GLC GLC 17.3196
38 2D3N GLC GLC GLC GLC 17.3196
39 2GJP BGC GLC DAF GLC GLC GLC DAF 17.3196
40 3CZG GLC 17.3913
41 3UER BTU 17.446
42 3UER TUR 17.446
43 2GDV BGC 18.4524
44 5CGM MAL 18.5252
45 4E2O ACI G6D GLC ACI G6D BGC 18.9427
46 5A2B MAL 19.1147
47 6A0J GLC GLC GLC GLC 21.4437
48 3BMW GLC GLC G6D ACI GLC GLC GLC 25.8993
49 1QHO ABD 26.6187
50 3EDF ACX 26.7986
51 3EDF CE6 26.7986
52 1J0I GLC GLC GLC 27.8777
53 2CXG GLC G6D ACI GLC 27.8777
54 3VM7 GLC 29.2683
55 8CGT TM6 32.9137
56 1UKQ GLC ACI G6D GLC 34.8921
57 1JG9 GLC 39.2086
58 1VB9 GLC GLC GLC GLC GLC GLC 39.7482
59 1LWJ ACG 44.898
Pocket No.: 2; Query (leader) PDB : 2PWG; Ligand: CTS; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2pwg.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4Z28 BTN 4.47761
2 5JBE GLC GLC GLC GLC GLC 5.93525
3 1VLT ASP 6.16438
4 4AIA ADK 7.44681
5 5HWC FK5 28.6957
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