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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 39 families. | |||||
1 | 1TU8 | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
2 | 1TU7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 18 families. | |||||
1 | 11GS | Ki = 1.5 uM | GSH EAA | n/a | n/a |
2 | 2GSS | Ki = 11.5 uM | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
3 | 7GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
4 | 6ZJ9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
5 | 3IK7 | - | BOB | C19 H35 N3 O8 S | CCCCC[C@H].... |
6 | 1TDI | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
7 | 2VCV | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
8 | 3KTL | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
9 | 1K3L | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
10 | 6YAW | - | P9H | C19 H25 N3 O7 S | c1ccc(cc1).... |
11 | 1PL2 | - | ABY | C17 H25 N3 O5 S | COc1ccc(cc.... |
12 | 1K3Y | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
13 | 4ACS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
14 | 3I69 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
15 | 3I6A | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
16 | 3O76 | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
17 | 1TU8 | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
18 | 2AAW | Ki = 35 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
19 | 1EV9 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
20 | 1U3I | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
21 | 1VF1 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GTX | 1 | 1 |
2 | 0HH | 0.732394 | 0.978261 |
3 | 0HG | 0.56962 | 0.703704 |
4 | CNZ | 0.54023 | 0.716981 |
5 | GSM | 0.493151 | 0.829787 |
6 | AHE | 0.486486 | 0.770833 |
7 | GS8 | 0.459459 | 0.666667 |
8 | GDS | 0.459459 | 0.76 |
9 | HGD | 0.441558 | 0.72549 |
10 | BOB | 0.43956 | 0.897959 |
11 | TGG | 0.432099 | 0.770833 |
12 | GSB | 0.430233 | 0.755102 |
13 | ABY | 0.425287 | 0.709091 |
14 | GSO | 0.425287 | 0.74 |
15 | GGL CYW GLY | 0.402439 | 0.795918 |
16 | 48T | 0.4 | 0.698113 |
This union binding pocket(no: 1) in the query (biounit: 1tu7.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6N69 | GSH | 46.0396 |
2 | 6N69 | GSH | 46.0396 |
3 | 3W8S | GSH | 46.6019 |
4 | 2ON5 | GSH | 48.5437 |
5 | 2ON5 | GSH | 48.5437 |
6 | 2ON5 | GSH | 48.5437 |
7 | 2ON5 | GSH | 48.5437 |
8 | 2ON5 | GSH | 48.5437 |
9 | 2ON5 | GSH | 48.5437 |
10 | 2ON5 | GSH | 48.5437 |
11 | 2ON5 | GSH | 48.5437 |
12 | 5YWX | GSH | 48.9899 |
13 | 5YWX | GSH | 48.9899 |
14 | 5YWX | 93C | 48.9899 |
15 | 5YWX | 93C | 48.9899 |
16 | 5YWX | 93C | 48.9899 |
17 | 5YWX | GSH | 48.9899 |
18 | 5YWX | GSH | 48.9899 |
19 | 5YWX | 93C | 48.9899 |
This union binding pocket(no: 2) in the query (biounit: 1tu7.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6N69 | GSH | 46.0396 |
2 | 6N69 | GSH | 46.0396 |
3 | 3W8S | GSH | 46.6019 |
4 | 2ON5 | GSH | 48.5437 |
5 | 2ON5 | GSH | 48.5437 |
6 | 2ON5 | GSH | 48.5437 |
7 | 2ON5 | GSH | 48.5437 |
8 | 2ON5 | GSH | 48.5437 |
9 | 2ON5 | GSH | 48.5437 |
10 | 2ON5 | GSH | 48.5437 |
11 | 2ON5 | GSH | 48.5437 |
12 | 5YWX | GSH | 48.9899 |
13 | 5YWX | GSH | 48.9899 |
14 | 5YWX | 93C | 48.9899 |
15 | 5YWX | 93C | 48.9899 |
16 | 5YWX | GSH | 48.9899 |
17 | 5YWX | 93C | 48.9899 |
18 | 5YWX | 93C | 48.9899 |
19 | 5YWX | GSH | 48.9899 |