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 PSEUDOMONAS MESOACIDOPHILA MX-45 COMPLEXED TO THE I NHIBITOR CASTANOSPERMINE PSEUDOMONAS MESOACIDOPHILA TREHALULOSE SYNTHASE SUCROSE ISOMERASE ALPHA-AMYLASE FAMILY (BETA/ALPHA)8 BARREL ENZYME INHIBITOR COMPLEX
Ref.: TREHALULOSE SYNTHASE NATIVE AND CARBOHYDRATE COMPLEXED STRUCTURES PROVIDE INSIGHTS INTO SUCROSE ISOMERIZATION. 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 PSEUDOMONAS MESOACIDOPHILA MX-45 COMPLEXED TO THE I NHIBITOR CASTANOSPERMINE PSEUDOMONAS MESOACIDOPHILA TREHALULOSE SYNTHASE SUCROSE ISOMERASE ALPHA-AMYLASE FAMILY (BETA/ALPHA)8 BARREL ENZYME INHIBITOR COMPLEX
Ref.: TREHALULOSE SYNTHASE NATIVE AND CARBOHYDRATE COMPLEXED STRUCTURES PROVIDE INSIGHTS INTO SUCROSE ISOMERIZATION. 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 (18)
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 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
7 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
8 3AXH - GLC GLC n/a n/a
9 3AXI - GLC C6 H12 O6 C([C@@H]1[....
10 3A4A - GLC C6 H12 O6 C([C@@H]1[....
11 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
12 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
13 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
14 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
15 4HPH - SUC C12 H22 O11 C([C@@H]1[....
16 2ZID - GLC GLC GLC n/a n/a
17 4M56 - GLO C6 H12 O6 C([C@H]([C....
18 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: 44
This union binding pocket(no: 1) in the query (biounit: 2pwg.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HZL PYR 0.01766 0.40921 1.97842
2 3TTY GLA 0.01966 0.40162 2.51799
3 1PIG AGL GLC HMC AGL GLC BGC 0.0001886 0.49406 3.42742
4 1ESW ACR 0.003659 0.42836 3.6
5 5FR0 SIZ 0.01303 0.40233 3.77698
6 1Z6K OAA 0.02307 0.4002 4.77816
7 4GGZ BTN 0.01031 0.40715 5.21739
8 3KLL MAL 0.00003919 0.52243 5.93525
9 4TVD BGC 0.000005435 0.45078 5.93525
10 1G94 DAF GLC DAF GLC GLC 0.00008445 0.4506 6.02679
11 1UA7 ACI GLD GLC ACI G6D BGC 0.00007214 0.4454 6.3981
12 4S3R 7SA 0.0002042 0.48822 6.47482
13 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00007501 0.50954 7.73381
14 1GJW MAL 0.007061 0.41918 8.63309
15 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.00008926 0.50609 9.31677
16 4W93 3L9 0.0001497 0.49435 10.8871
17 1UH4 GLC GLC GLC 0.000003775 0.48392 11.6906
18 1JDC GLC GLC GLC GLC 0.0000238 0.5111 12.1212
19 4U31 MVP 0.002015 0.44294 13.4892
20 3K8L CEY 0.00002454 0.46884 14.7482
21 2FHF GLC GLC GLC GLC 0.00001628 0.46037 14.7482
22 3K8L MT7 0.0000271 0.43369 14.7482
23 2D3N GLC 0.0003862 0.4784 17.3196
24 2D3N GLC GLC GLC GLC GLC GLC 0.0004403 0.4784 17.3196
25 2D3N GLC GLC GLC GLC 0.0004977 0.4784 17.3196
26 2GJP BGC GLC DAF GLC GLC GLC DAF 0.002362 0.4632 17.3196
27 3CZG GLC 0.0000004366 0.52188 17.3913
28 3UER BTU 0.00000001653 0.67962 17.446
29 2GDV BGC 0.0000001923 0.58631 18.4524
30 5CGM MAL 0.001513 0.4464 18.5252
31 4E2O ACI G6D GLC ACI G6D BGC 0.00002342 0.51224 18.9427
32 5A2B MAL 0.000002025 0.49779 19.1147
33 3BMW GLC GLC G6D ACI GLC GLC GLC 0.00004613 0.49861 25.8993
34 1QHO ABD 0.000006154 0.54998 26.6187
35 3EDF CE6 0.000005366 0.53919 26.7986
36 3EDF ACX 0.000006958 0.53174 26.7986
37 1J0I GLC GLC GLC 0.0000004022 0.62373 27.8777
38 3VM7 GLC 0.01117 0.40715 29.2683
39 2GVY GLC GLC 0.000003146 0.48268 30.5439
40 8CGT TM6 0.0007843 0.42235 32.9137
41 1UKQ GLC ACI G6D GLC 0.000727 0.45219 34.8921
42 1JG9 GLC 0.0000001093 0.42194 39.2086
43 1VB9 GLC GLC GLC GLC GLC GLC 0.000005517 0.5334 39.7482
44 1LWJ ACG 0.000002781 0.54894 44.898
Pocket No.: 2; Query (leader) PDB : 2PWG; Ligand: CTS; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 2pwg.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Z28 BTN 0.01074 0.41037 4.47761
2 1VLT ASP 0.02015 0.40503 6.16438
3 4AIA ADK 0.02815 0.40541 7.44681
4 4IGH 1EA 0.027 0.41453 11.2903
5 4IGH ORO 0.027 0.41453 11.2903
6 4IGH FMN 0.027 0.41453 11.2903
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