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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 261 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 214 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 3N1T | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
25 | 3N1S | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
26 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | KBJ | 1 | 1 |
2 | KBD | 0.789474 | 0.961039 |
3 | KB7 | 0.73913 | 0.911392 |
4 | 5GP | 0.587629 | 0.807229 |
5 | G | 0.587629 | 0.807229 |
6 | GMV | 0.572816 | 0.77907 |
7 | GP3 | 0.564356 | 0.821429 |
8 | GDP | 0.558824 | 0.797619 |
9 | GP2 | 0.558824 | 0.790698 |
10 | GMP | 0.554348 | 0.846154 |
11 | Y9Z | 0.553571 | 0.827586 |
12 | GNH | 0.553398 | 0.788235 |
13 | G1R | 0.552381 | 0.809524 |
14 | GNP | 0.54717 | 0.77907 |
15 | 9GM | 0.54717 | 0.77907 |
16 | GTP | 0.542857 | 0.797619 |
17 | GCP | 0.537736 | 0.8 |
18 | GAV | 0.537037 | 0.770115 |
19 | GTP MG | 0.53271 | 0.807229 |
20 | G2P | 0.53271 | 0.790698 |
21 | GSP | 0.53271 | 0.761364 |
22 | ALF 5GP | 0.528302 | 0.752809 |
23 | GDP BEF | 0.523364 | 0.788235 |
24 | G2R | 0.522523 | 0.811765 |
25 | 3GP | 0.504951 | 0.795181 |
26 | GPG | 0.504425 | 0.833333 |
27 | YGP | 0.504348 | 0.764045 |
28 | GDP AF3 | 0.5 | 0.752809 |
29 | GDP ALF | 0.5 | 0.752809 |
30 | JB3 | 0.495935 | 0.802326 |
31 | GTG | 0.495726 | 0.793103 |
32 | GFB | 0.495726 | 0.811765 |
33 | GDR | 0.495726 | 0.811765 |
34 | DBG | 0.492424 | 0.802326 |
35 | NGD | 0.491935 | 0.811765 |
36 | GDX | 0.491667 | 0.821429 |
37 | GDP 7MG | 0.487395 | 0.811765 |
38 | GDD | 0.487179 | 0.833333 |
39 | GDC | 0.487179 | 0.833333 |
40 | GKE | 0.487179 | 0.833333 |
41 | JB2 | 0.483333 | 0.811765 |
42 | GPD | 0.479339 | 0.825581 |
43 | G3A | 0.478992 | 0.821429 |
44 | 6CK | 0.478992 | 0.793103 |
45 | G5P | 0.475 | 0.821429 |
46 | GKD | 0.471074 | 0.833333 |
47 | FEG | 0.468254 | 0.827586 |
48 | ZGP | 0.464567 | 0.797753 |
49 | G3D | 0.464286 | 0.785714 |
50 | HHJ | 0.464 | 1 |
51 | CAG | 0.458015 | 0.75 |
52 | 2GP | 0.447619 | 0.785714 |
53 | MGD | 0.44697 | 0.73913 |
54 | 2MD | 0.446154 | 0.73913 |
55 | U2G | 0.445312 | 0.793103 |
56 | G4P | 0.443478 | 0.785714 |
57 | 0O2 | 0.440678 | 0.785714 |
58 | CG2 | 0.438462 | 0.793103 |
59 | BGO | 0.434109 | 0.802326 |
60 | MD1 | 0.433824 | 0.758242 |
61 | GGM | 0.424242 | 0.784091 |
62 | PGD | 0.423358 | 0.764045 |
63 | G1R G1R | 0.417266 | 0.823529 |
64 | TPG | 0.417266 | 0.71875 |
65 | FE9 | 0.416058 | 0.683168 |
66 | I2C FE2 CMO CMO | 0.416058 | 0.726316 |
67 | AKW | 0.412214 | 0.755556 |
68 | G4M | 0.408163 | 0.808989 |
69 | P1G | 0.405405 | 0.77381 |
70 | PGD O | 0.404255 | 0.708333 |
71 | P2G | 0.4 | 0.761905 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 9ZD | 0.8600 |
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |