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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 10 families. | |||||
1 | 1X2A | - | PDG | C13 H19 N2 O9 P | Cc1c(c(c(c.... |
2 | 1CZE | Kd = 2.4 mM | SIN | C4 H6 O4 | C(CC(=O)O).... |
3 | 1AHX | Kd = 120 uM | HCI | C9 H10 O2 | c1ccc(cc1).... |
4 | 3PAA | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
5 | 3QPG | - | 3QP | C13 H16 N O9 P | Cc1ccc(c(c.... |
6 | 1QIT | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
7 | 2QBT | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
8 | 1TOI | Kd = 0.09 mM | HCI | C9 H10 O2 | c1ccc(cc1).... |
9 | 1ASC | - | NPL | C9 H16 N2 O5 P | Cc1c(c(c(c.... |
10 | 1ASA | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
11 | 1ARH | - | PPD | C12 H17 N2 O9 P | Cc1c(c(c(c.... |
12 | 1CZC | Kd = 1.5 mM | GUA | C5 H8 O4 | C(CC(=O)O).... |
13 | 1X29 | - | PMG | C14 H21 N2 O9 P | Cc1c(c(c(c.... |
14 | 1QIS | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
15 | 1AMQ | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
16 | 4A00 | - | PP3 | C11 H17 N2 O7 P | Cc1c(c(c(c.... |
17 | 1IX7 | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
18 | 1AMR | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
19 | 1TOK | Kd = 3.4 mM | MAE | C4 H4 O4 | C(=C/C(=O).... |
20 | 1ASM | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
21 | 5VWQ | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
22 | 1AHG | - | TYR PLP | n/a | n/a |
23 | 5VWR | - | PL6 | C13 H17 N2 O9 P | Cc1c(c(c(c.... |
24 | 1AHF | - | IOP | C11 H11 N O2 | c1ccc2c(c1.... |
25 | 2QB2 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
26 | 3ZZK | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
27 | 3PA9 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
28 | 1B4X | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
29 | 1X28 | - | PGU | C13 H19 N2 O9 P | Cc1c(c(c(c.... |
30 | 1YOO | - | IVA | C5 H10 O2 | CC(C)CC(=O.... |
31 | 1TOJ | Kd = 0.41 mM | HCI | C9 H10 O2 | c1ccc(cc1).... |
32 | 1SPA | - | NPL | C9 H16 N2 O5 P | Cc1c(c(c(c.... |
33 | 2Q7W | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
34 | 1TOG | Kd = 0.6 mM | HCI | C9 H10 O2 | c1ccc(cc1).... |
35 | 4DBC | - | 3QP | C13 H16 N O9 P | Cc1ccc(c(c.... |
36 | 1AIA | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
37 | 1ART | - | PLP 0A0 | n/a | n/a |
38 | 1CQ7 | - | PY5 | C13 H21 N2 O7 P | CCC[C@@H](.... |
39 | 1ASD | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
40 | 1C9C | - | PP3 | C11 H17 N2 O7 P | Cc1c(c(c(c.... |
41 | 1CQ8 | - | PY6 | C14 H23 N2 O7 P | CCCC[C@@H].... |
42 | 2QA3 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
43 | 1QIR | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
44 | 1ARG | - | PPD | C12 H17 N2 O9 P | Cc1c(c(c(c.... |
45 | 1AIC | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
46 | 1AHY | Kd = 440 uM | MAE | C4 H4 O4 | C(=C/C(=O).... |
47 | 2QB3 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 2AY8 | Kd = 5.8 mM | 4TB | C8 H10 O2 S | c1cc(sc1)C.... |
2 | 2AY4 | Kd = 1.24 mM | PPT | C10 H12 O2 | Cc1ccc(cc1.... |
3 | 2AY7 | Kd = 5 mM | CLT | C10 H12 O2 | c1ccc(cc1).... |
4 | 2AY3 | Kd = 0.28 mM | MPP | C11 H14 O4 | COc1ccc(cc.... |
5 | 1AY8 | - | HCI | C9 H10 O2 | c1ccc(cc1).... |
6 | 1AY5 | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
7 | 2AY9 | Kd = 6.9 mM | 5PV | C11 H14 O2 | c1ccc(cc1).... |
8 | 2AY6 | Kd = 0.78 mM | 3IB | C12 H13 N O2 | c1ccc2c(c1.... |
9 | 2AY2 | Kd = 13.1 mM | CXP | C9 H16 O2 | C1CCC(CC1).... |
10 | 2AY5 | Kd = 2.6 mM | IOP | C11 H11 N O2 | c1ccc2c(c1.... |
11 | 2AY1 | Kd = 5.14 mM | AHC | C9 H11 N O2 | c1cc(ccc1C.... |
12 | 1X2A | - | PDG | C13 H19 N2 O9 P | Cc1c(c(c(c.... |
13 | 1CZE | Kd = 2.4 mM | SIN | C4 H6 O4 | C(CC(=O)O).... |
14 | 1AHX | Kd = 120 uM | HCI | C9 H10 O2 | c1ccc(cc1).... |
15 | 3PAA | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
16 | 3QPG | - | 3QP | C13 H16 N O9 P | Cc1ccc(c(c.... |
17 | 1QIT | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
18 | 2QBT | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
19 | 1TOI | Kd = 0.09 mM | HCI | C9 H10 O2 | c1ccc(cc1).... |
20 | 1ASC | - | NPL | C9 H16 N2 O5 P | Cc1c(c(c(c.... |
21 | 1ASA | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
22 | 1ARH | - | PPD | C12 H17 N2 O9 P | Cc1c(c(c(c.... |
23 | 1CZC | Kd = 1.5 mM | GUA | C5 H8 O4 | C(CC(=O)O).... |
24 | 1X29 | - | PMG | C14 H21 N2 O9 P | Cc1c(c(c(c.... |
25 | 1QIS | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
26 | 1AMQ | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
27 | 4A00 | - | PP3 | C11 H17 N2 O7 P | Cc1c(c(c(c.... |
28 | 1IX7 | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
29 | 1AMR | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
30 | 1TOK | Kd = 3.4 mM | MAE | C4 H4 O4 | C(=C/C(=O).... |
31 | 1ASM | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
32 | 5VWQ | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
33 | 1AHG | - | TYR PLP | n/a | n/a |
34 | 5VWR | - | PL6 | C13 H17 N2 O9 P | Cc1c(c(c(c.... |
35 | 1AHF | - | IOP | C11 H11 N O2 | c1ccc2c(c1.... |
36 | 2QB2 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
37 | 3ZZK | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
38 | 3PA9 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
39 | 1B4X | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
40 | 1X28 | - | PGU | C13 H19 N2 O9 P | Cc1c(c(c(c.... |
41 | 1YOO | - | IVA | C5 H10 O2 | CC(C)CC(=O.... |
42 | 1TOJ | Kd = 0.41 mM | HCI | C9 H10 O2 | c1ccc(cc1).... |
43 | 1SPA | - | NPL | C9 H16 N2 O5 P | Cc1c(c(c(c.... |
44 | 2Q7W | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
45 | 1TOG | Kd = 0.6 mM | HCI | C9 H10 O2 | c1ccc(cc1).... |
46 | 4DBC | - | 3QP | C13 H16 N O9 P | Cc1ccc(c(c.... |
47 | 1AIA | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
48 | 1ART | - | PLP 0A0 | n/a | n/a |
49 | 1CQ7 | - | PY5 | C13 H21 N2 O7 P | CCC[C@@H](.... |
50 | 1ASD | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
51 | 1C9C | - | PP3 | C11 H17 N2 O7 P | Cc1c(c(c(c.... |
52 | 1CQ8 | - | PY6 | C14 H23 N2 O7 P | CCCC[C@@H].... |
53 | 2QA3 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
54 | 1QIR | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
55 | 1ARG | - | PPD | C12 H17 N2 O9 P | Cc1c(c(c(c.... |
56 | 1AIC | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
57 | 1AHY | Kd = 440 uM | MAE | C4 H4 O4 | C(=C/C(=O).... |
58 | 2QB3 | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
59 | 1MAP | - | KET | C12 H16 N2 O9 P | Cc1c(c(c(c.... |
60 | 1AKC | - | PPE | C13 H20 N2 O9 P | Cc1c(c(c(c.... |
61 | 1AMA | - | PLA | C13 H19 N2 O9 P | Cc1c(c(c(c.... |
62 | 1AKB | - | PPD | C12 H17 N2 O9 P | Cc1c(c(c(c.... |
63 | 1IVR | - | CBA | C12 H17 N2 O11 P | Cc1c(c(c(c.... |
64 | 1AKA | - | PLP | C8 H10 N O6 P | Cc1c(c(c(c.... |
65 | 1MAQ | - | PGU | C13 H19 N2 O9 P | Cc1c(c(c(c.... |
66 | 9AAT | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
67 | 1OXP | - | IK2 | C10 H15 N2 O8 P | Cc1c(c(c(c.... |
68 | 1OXO | - | IK2 | C10 H15 N2 O8 P | Cc1c(c(c(c.... |
69 | 4RKC | - | PMP | C8 H13 N2 O5 P | Cc1c(c(c(c.... |
70 | 2CST | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
71 | 1YAA | - | MAE | C4 H4 O4 | C(=C/C(=O).... |
72 | 6DND | - | PLP | C8 H10 N O6 P | Cc1c(c(c(c.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | PY6 | 1 | 1 |
2 | PY5 | 0.850746 | 0.969231 |
3 | N5F | 0.816901 | 0.924242 |
4 | ORX | 0.816901 | 0.924242 |
5 | PE1 | 0.805556 | 0.924242 |
6 | PL4 | 0.783784 | 0.924242 |
7 | PGU | 0.774648 | 0.909091 |
8 | PDG | 0.774648 | 0.909091 |
9 | 7XF | 0.774648 | 0.909091 |
10 | LPI | 0.763889 | 0.926471 |
11 | QLP | 0.763889 | 0.857143 |
12 | PLS | 0.742857 | 0.878788 |
13 | PPD | 0.732394 | 0.878788 |
14 | C6P | 0.732394 | 0.878788 |
15 | PP3 | 0.666667 | 0.892308 |
16 | PDD | 0.666667 | 0.892308 |
17 | PDA | 0.666667 | 0.892308 |
18 | ILP | 0.657895 | 0.923077 |
19 | 0PR | 0.65 | 0.865672 |
20 | 2BK | 0.648649 | 0.863636 |
21 | 2BO | 0.648649 | 0.863636 |
22 | TLP | 0.648649 | 0.863636 |
23 | AQ3 | 0.604651 | 0.828571 |
24 | IN5 | 0.60274 | 0.861538 |
25 | 76U | 0.6 | 0.867647 |
26 | PLG | 0.581081 | 0.850746 |
27 | KAM | 0.576471 | 0.924242 |
28 | P1T | 0.558442 | 0.84058 |
29 | CBA | 0.555556 | 0.8 |
30 | EA5 | 0.554217 | 0.869565 |
31 | IK2 | 0.551282 | 0.814286 |
32 | 5PA | 0.544304 | 0.867647 |
33 | 33P | 0.531646 | 0.820895 |
34 | PLA | 0.530864 | 0.910448 |
35 | PMG | 0.511905 | 0.940298 |
36 | HEY | 0.505882 | 0.855072 |
37 | 3LM | 0.5 | 0.830986 |
38 | PSZ | 0.5 | 0.743243 |
39 | DCS | 0.494118 | 0.7125 |
40 | PL2 | 0.494118 | 0.802817 |
41 | PXP | 0.492958 | 0.727273 |
42 | PMH | 0.487805 | 0.654321 |
43 | PMP | 0.486111 | 0.787879 |
44 | RW2 | 0.483146 | 0.816901 |
45 | PXG | 0.483146 | 0.797101 |
46 | GT1 | 0.479452 | 0.705882 |
47 | PL8 | 0.477778 | 0.776316 |
48 | DN9 | 0.467391 | 0.810811 |
49 | PPE | 0.465116 | 0.895522 |
50 | 7TS | 0.465116 | 0.662651 |
51 | CKT | 0.457831 | 0.808824 |
52 | 9YM | 0.444444 | 0.774648 |
53 | 7B9 | 0.43617 | 0.808219 |
54 | CAN PLP | 0.423913 | 0.816901 |
55 | PLR | 0.416667 | 0.692308 |
56 | 0JO | 0.416667 | 0.690141 |
57 | Z98 | 0.41573 | 0.797101 |
58 | PLP 2KZ | 0.413793 | 0.768116 |
59 | F0G | 0.411765 | 0.731343 |
60 | FEV | 0.406977 | 0.714286 |
61 | KOU | 0.406977 | 0.764706 |
62 | PL6 | 0.404494 | 0.75 |
63 | PPG | 0.4 | 0.814286 |
64 | 4LM | 0.4 | 0.7 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | KET | 0.9286 |
2 | LEU PLP | 0.9177 |
3 | SEP PLP | 0.9173 |
4 | 3QP | 0.9130 |
5 | LCS | 0.9123 |
6 | ASP PLP | 0.9049 |
7 | PLP CYS | 0.8894 |
8 | PLP 0A0 | 0.8887 |
9 | PLI | 0.8830 |
10 | GBC PLP | 0.8818 |
11 | PM9 | 0.8798 |
12 | GAB PLP | 0.8786 |
13 | PLP 2ML | 0.8741 |
14 | RMT | 0.8737 |
15 | FEJ | 0.8736 |
16 | PLP ALO | 0.8696 |
17 | EJ1 | 0.8687 |
18 | PLP GLY | 0.8612 |
19 | HCP | 0.8605 |
20 | GLY PLP | 0.8604 |
21 | AN7 | 0.8579 |
22 | MET PLP | 0.8548 |
23 | P3B | 0.8548 |
24 | PLP SER | 0.8546 |
This union binding pocket(no: 1) in the query (biounit: 1toi.bio1) has 75 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1toi.bio1) has 75 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |