Receptor
PDB id Resolution Class Description Source Keywords
2PWE 2 Å EC: 5.4.11.99 CRYSTAL STRUCTURE OF THE MUTB E254Q MUTANT IN COMPLEX WITH T SUBSTRATE SUCROSE PSEUDOMONAS MESOACIDOPHILA TREHALULOSE SYNTHASE SUCROSE ISOMERASE ALPHA-AMYLASE FAMIL(BETA/ALPHA)8 BARREL ENZYME-SUBSTRATE COMPLEX ISOMERASE
Ref.: TREHALULOSE SYNTHASE NATIVE AND CARBOHYDRATE COMPLE STRUCTURES PROVIDE INSIGHTS INTO SUCROSE ISOMERIZAT J.BIOL.CHEM. V. 282 28126 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:7001;
B:7000;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
GLC FRU C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
340.281 n/a O=CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PWG 2.2 Å EC: 5.4.11.99 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 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 - GLC FRU n/a n/a
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 - GLC FRU n/a n/a
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 - GLC FRU n/a n/a
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 - GLC GLC GLC GLC n/a n/a
2 5ZCC - GLC GLC n/a n/a
3 5ZCD - GLC GLC GLC n/a n/a
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 - GLC FRU n/a n/a
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 - GLC GLC n/a n/a
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - GLC FRU n/a n/a
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC FRU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 GLC FRU GLA 0.761905 0.972973
3 FRU GLC GLA 0.5 0.921053
4 GLC FRU GLA GLA GLA 0.492958 0.921053
5 GLC FRU GLA GLA 0.492958 0.921053
6 GLC FRU FRU FRU 0.492958 0.921053
7 ZEE UEA FRU FRU FRU 0.492958 0.921053
8 GLC FRU FRU 0.457143 0.921053
9 ARA TT7 4GL 0.445783 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC FRU; Similar ligands found: 23
No: Ligand Similarity coefficient
1 GLC Z9N 0.9697
2 MAN MAN 0.9233
3 FRU FRU 0.9109
4 MMA MAN 0.9053
5 RRY RRJ 0.9023
6 BDF GLC 0.9009
7 FRU GLC 0.8988
8 TW7 GLC 0.8931
9 GLC GLC 0.8902
10 GLA GLC 0.8842
11 ADA AQA 0.8838
12 GLC IFM 0.8831
13 4UO 0.8776
14 GLC 7LQ 0.8767
15 GAL GLA 0.8744
16 ADA ADA 0.8733
17 GLC DMJ 0.8705
18 B1T 0.8679
19 9E3 0.8670
20 GLA GLA 0.8647
21 RR7 GLC 0.8636
22 4P8 0.8619
23 CQW 0.8506
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2pwg.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PWG; Ligand: CTS; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2pwg.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2GDV BGC 18.4524
2 1JG9 GLC 39.2086
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