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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 | 6CG | 1 | 1 |
2 | 6CE | 0.617647 | 0.869048 |
3 | AJQ | 0.596154 | 0.91358 |
4 | G2Q | 0.574468 | 0.8875 |
5 | C1Z | 0.5 | 0.909091 |
6 | GZ0 | 0.5 | 0.876543 |
7 | GNG | 0.470588 | 0.777778 |
8 | HHJ | 0.468468 | 0.755814 |
9 | 38V | 0.45082 | 0.865854 |
10 | 9BG | 0.423729 | 0.875 |
11 | AKW | 0.422414 | 0.91358 |
12 | 4UO | 0.411765 | 0.782051 |
13 | XTS | 0.411765 | 0.782051 |
14 | NYZ | 0.408163 | 0.864198 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 5GP | 0.9705 |
2 | XMP | 0.9658 |
3 | AMP | 0.9613 |
4 | IMP | 0.9590 |
5 | EO7 | 0.9565 |
6 | G | 0.9535 |
7 | 71V | 0.9469 |
8 | LMS | 0.9468 |
9 | 8GM | 0.9457 |
10 | D5M | 0.9443 |
11 | IMU | 0.9416 |
12 | 8OP | 0.9414 |
13 | 45A | 0.9387 |
14 | 6OG | 0.9353 |
15 | DG | 0.9338 |
16 | DGP | 0.9338 |
17 | 8BR | 0.9334 |
18 | G7M | 0.9332 |
19 | IRP | 0.9288 |
20 | ABM | 0.9273 |
21 | AOC | 0.9233 |
22 | 8OG | 0.9226 |
23 | AMP MG | 0.9218 |
24 | KB7 | 0.9194 |
25 | A3N | 0.9189 |
26 | J7C | 0.9158 |
27 | 93A | 0.9158 |
28 | DI | 0.9124 |
29 | FMP | 0.9119 |
30 | 6MZ | 0.9076 |
31 | C2R | 0.9070 |
32 | MTA | 0.9066 |
33 | 6RE | 0.9055 |
34 | NIA | 0.9055 |
35 | SRA | 0.9039 |
36 | ZAS | 0.9036 |
37 | N5O | 0.9029 |
38 | 6MA | 0.9025 |
39 | JLN | 0.9007 |
40 | NEC | 0.8989 |
41 | DSH | 0.8947 |
42 | AMZ | 0.8944 |
43 | NMN | 0.8886 |
44 | PFU | 0.8886 |
45 | GDP | 0.8882 |
46 | NCN | 0.8875 |
47 | MCF | 0.8855 |
48 | 7D5 | 0.8848 |
49 | 3DH | 0.8804 |
50 | GMP | 0.8777 |
51 | ADP | 0.8732 |
52 | NWZ | 0.8720 |
53 | NWQ | 0.8707 |
54 | GP2 | 0.8657 |
55 | CA0 | 0.8654 |
56 | EP4 | 0.8643 |
57 | M7G | 0.8638 |
58 | AS | 0.8637 |
59 | 5AS | 0.8633 |
60 | ADN | 0.8631 |
61 | GJV | 0.8628 |
62 | KG4 | 0.8616 |
63 | A2P | 0.8597 |
64 | 2FA | 0.8586 |
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |