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- 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 | 1AQX | - | GTD | C16 H20 N6 O12 S | C1=C(C(C(=.... |
2 | 13GS | Ki = 24 uM | SAS | C18 H14 N4 O5 S | c1ccnc(c1).... |
3 | 17GS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
4 | 2A2S | Ka = 3300 M^-1 | GSN | C10 H14 N4 O7 S | C(CC(=O)N[.... |
5 | 3CSH | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
6 | 1KBN | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
7 | 1LBK | Kd = 668 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
8 | 2PGT | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
9 | 12GS | - | 0HH | C19 H35 N3 O6 S | CCCCCCCCCS.... |
10 | 19GS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
11 | 3CSJ | - | CBL | C14 H19 Cl2 N O2 | c1cc(ccc1C.... |
12 | 3GUS | Kd = 0.9 uM | N11 | C12 H15 N3 O4 S | c1cc(c2c(c.... |
13 | 3CSI | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
14 | 10GS | Ki = 0.4 uM | VWW | C23 H27 N3 O6 S | c1ccc(cc1).... |
15 | 3HJO | - | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
16 | 4PGT | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
17 | 2J9H | Ki = 410 uM | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
18 | 1AQW | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
19 | 1PGT | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
20 | 3KM6 | - | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
21 | 3PGT | - | GBX | C30 H27 N3 O9 S | c1cc2ccc3c.... |
22 | 2A2R | Ka = 3300 M^-1 | GSN | C10 H14 N4 O7 S | C(CC(=O)N[.... |
23 | 1MD4 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
24 | 4GSS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
25 | 3GSS | Ki = 1.5 uM | GSH EAA | n/a | n/a |
26 | 18GS | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
27 | 1PX6 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
28 | 3DGQ | ic50 = 12 uM | EAA | C13 H12 Cl2 O4 | CCC(=C)C(=.... |
29 | 9GSS | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
30 | 3DD3 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
31 | 1AQV | - | 0HG | C17 H23 Br N3 O6 S | c1cc(ccc1C.... |
32 | 6AP9 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
33 | 5JCW | - | GVX | C19 H26 N4 O6 S2 | c1ccc(cc1).... |
34 | 3IE3 | Kd = 0.21 uM | N11 | C12 H15 N3 O4 S | c1cc(c2c(c.... |
35 | 5GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
36 | 6GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
37 | 1MD3 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
38 | 8GSS | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
39 | 6LLX | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
40 | 5J41 | Ki = 199 uM | 3LF GSH | n/a | n/a |
41 | 1PX7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
42 | 1GLQ | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
43 | 2GLR | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
44 | 1GLP | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
45 | 1GSY | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
46 | 1B4P | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
47 | 1YJ6 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
48 | 1XW6 | Kd = 2.4 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
49 | 1TU7 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
50 | 3CRU | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
51 | 1GNE | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
52 | 1DUG | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
53 | 1UA5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
54 | 1M9A | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
55 | 3CRT | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
56 | 1M99 | - | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
57 | 2GST | Ki = 0.85 uM | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
58 | 5FWG | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
59 | 6GST | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
60 | 3FYG | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
61 | 3GST | Ki = 0.19 uM | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
62 | 5GST | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
63 | 6GSU | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
64 | 1MTC | - | GPR | C24 H27 N3 O7 S | c1ccc2c(c1.... |
65 | 6GSV | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
66 | 6GSW | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
67 | 4GST | - | GTD | C16 H20 N6 O12 S | C1=C(C(C(=.... |
68 | 6GSX | - | GPS | C24 H27 N3 O7 S | c1ccc2c(c1.... |
69 | 1YKC | - | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
70 | 2C4J | - | GSO | C18 H25 N3 O7 S | c1ccc(cc1).... |
71 | 3GUR | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
72 | 2AB6 | - | GSM | C11 H19 N3 O6 S | CSC[C@@H](.... |
73 | 1HNA | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
74 | 1XW5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
75 | 5AN1 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
76 | 4WR5 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
77 | 4WR4 | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
78 | 3ISO | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
79 | 4L5O | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
80 | 4L5L | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
81 | 2GSR | Ki = 4 uM | GTS | C10 H17 N3 O9 S | C(CC(=O)N[.... |
82 | 2FHE | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
83 | 1GSU | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GSH | 1 | 1 |
2 | HCG | 0.75 | 0.973684 |
3 | HGS | 0.730769 | 0.925 |
4 | GSM | 0.690909 | 0.878049 |
5 | GDS | 0.672727 | 0.837209 |
6 | GS8 | 0.672727 | 0.840909 |
7 | GTS | 0.672727 | 0.660714 |
8 | GSF | 0.660714 | 0.72549 |
9 | AHE | 0.649123 | 0.9 |
10 | 3GC | 0.645833 | 0.918919 |
11 | HGD | 0.637931 | 0.837209 |
12 | GCG | 0.6 | 0.860465 |
13 | KGT | 0.592593 | 0.923077 |
14 | TGG | 0.587302 | 0.9 |
15 | BWS | 0.581818 | 0.871795 |
16 | TS5 | 0.573529 | 0.880952 |
17 | 0HH | 0.528571 | 0.782609 |
18 | GSB | 0.528571 | 0.878049 |
19 | KSN | 0.528302 | 0.789474 |
20 | GSO | 0.521127 | 0.857143 |
21 | BOB | 0.493506 | 0.75 |
22 | GTB | 0.493333 | 0.631579 |
23 | P9H | 0.486842 | 0.857143 |
24 | GBI | 0.486842 | 0.782609 |
25 | 48T | 0.481013 | 0.8 |
26 | L9X | 0.480519 | 0.62069 |
27 | GTD | 0.480519 | 0.6 |
28 | ESG | 0.480519 | 0.62069 |
29 | 1R4 | 0.474359 | 0.62069 |
30 | GIP | 0.474359 | 0.6 |
31 | GPS | 0.468354 | 0.72 |
32 | GPR | 0.468354 | 0.72 |
33 | GBP | 0.468354 | 0.6 |
34 | GAZ | 0.457831 | 0.679245 |
35 | GVX | 0.45679 | 0.8 |
36 | HFV | 0.447761 | 0.8 |
37 | ASV | 0.446154 | 0.9 |
38 | GNB | 0.445783 | 0.6 |
39 | W05 | 0.444444 | 0.923077 |
40 | VB1 | 0.444444 | 0.9 |
41 | LZ6 | 0.436782 | 0.692308 |
42 | ACV | 0.430769 | 0.878049 |
43 | BCV | 0.424242 | 0.9 |
44 | CDH | 0.424242 | 0.818182 |
45 | 2G2 | 0.42029 | 0.615385 |
46 | HGA | 0.42 | 0.622222 |
47 | M8F | 0.411765 | 0.837209 |
48 | MEQ | 0.411765 | 0.658537 |
49 | TS4 | 0.410256 | 0.804348 |
50 | M9F | 0.405797 | 0.837209 |
51 | KKA | 0.4 | 0.894737 |
52 | M2W | 0.4 | 0.8 |
53 | ACW | 0.4 | 0.8 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GSN | 0.9495 |
2 | MP2 | 0.9045 |
3 | ALA ALA ALA ALA | 0.8738 |
4 | GGL CYW GLY | 0.8570 |
5 | DN8 | 0.8566 |
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 |