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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 13 families. | |||||
1 | 1O48 | ic50 = 450 nM | 853 | C33 H35 N3 O7 | CC(=O)N[C@.... |
2 | 1O4N | ic50 > 40 mM | OXD | C2 H2 O4 | C(=O)(C(=O.... |
3 | 1O44 | ic50 = 3 nM | 852 | C34 H35 N3 O9 | CC(=O)N[C@.... |
4 | 1O4G | ic50 > 5 mM | I59 | C11 H11 O4 P | c1ccc2c(c1.... |
5 | 1SHD | ic50 = 0.67 uM | ACE PTR GLU GLU ILE GLU | n/a | n/a |
6 | 1O4O | ic50 = 3.5 mM | HPS | C6 H7 O4 P | c1ccc(cc1).... |
7 | 1A08 | Kd = 2.4 uM | ACE FTY GLU DIP | n/a | n/a |
8 | 1A07 | Kd = 0.4 uM | ACE PTR GLU DIP | n/a | n/a |
9 | 1A1B | Kd = 0.4 uM | ACE PTR GLU DIP | n/a | n/a |
10 | 1NZV | Kd = 0.4 uM | PRO GLN PTR ILE PTR VAL PRO ALA | n/a | n/a |
11 | 1O4L | ic50 > 40 mM | CIT | C6 H8 O7 | C(C(=O)O)C.... |
12 | 1SHA | - | PTR VAL PRO MET LEU | n/a | n/a |
13 | 1F1W | - | SER PTR VAL ASN VAL GLN ASN | n/a | n/a |
14 | 1O4P | ic50 = 2.5 mM | 791 | C9 H8 O4 | c1ccc(cc1).... |
15 | 1O49 | ic50 = 437 nM | 493 | C32 H36 N3 O9 P | CC(=O)N[C@.... |
16 | 1O47 | ic50 = 4 nM | 822 | C31 H34 F2 N3 O6 P | CC(=O)N[C@.... |
17 | 1A1A | - | ACE PTH GLU DIP | n/a | n/a |
18 | 1SHB | - | PTR LEU ARG VAL ALA | n/a | n/a |
19 | 1O4B | ic50 = 2000 nM | 876 | C30 H35 N3 O9 P2 | CC(=O)N[C@.... |
20 | 1IS0 | Kd = 0.1 uM | AY0 GLU GLU ILE | n/a | n/a |
21 | 1A1E | Kd = 1 uM | ACE PTR GLU DIY | n/a | n/a |
22 | 4F5B | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
23 | 1O4J | ic50 = 4.4 mM | IS2 | C9 H12 N O4 P | CCc1ccc(cc.... |
24 | 1BKM | - | 1C5 | C26 H39 N4 O10 P | CC(=O)N[C@.... |
25 | 1O4Q | ic50 = 3.2 mM | 256 | C8 H8 O5 S | c1ccc(cc1).... |
26 | 1SKJ | ic50 = 7 uM | UR2 | C25 H38 N3 O10 P | CN(CCCC1CC.... |
27 | 1A1C | Kd = 0.4 uM | ACE PTR GLU DIX | n/a | n/a |
28 | 1O4H | ic50 = 3.6 mM | 772 | C10 H7 N2 O4 P | c1cc2ccc(n.... |
29 | 1P13 | - | CYS ASP PTR ALA ASN PHE LYS | n/a | n/a |
30 | 1KC2 | Kd = 0.21 uM | PRO GLN PTR GLU GLU ILE PRO ILE | n/a | n/a |
31 | 1O4R | ic50 = 3.9 mM | 787 | C7 H10 O6 P2 | c1ccc(cc1).... |
32 | 1O46 | ic50 = 10 nM | 903 | C35 H36 F N3 O9 | CC(=O)N[C@.... |
33 | 1NZL | Kd = 0.07 uM | PRO GLN PTR GLU PTR ILE PRO ALA | n/a | n/a |
34 | 1O4M | ic50 > 40 mM | MLA | C3 H4 O4 | C(C(=O)O)C.... |
35 | 1O4F | ic50 = 0.3 mM | 790 | C9 H12 N O4 P | c1cc2c(c(c.... |
36 | 1O42 | ic50 = 9 nM | 843 | C30 H34 N3 O7 P | CC(=O)N[C@.... |
37 | 1LKL | Kd = 1540 nM | ACE PTR GLU GLU GLY | n/a | n/a |
38 | 1FBZ | - | CC1 | C30 H41 N3 O10 P2 | CC(=O)N[C@.... |
39 | 1IJR | - | CC0 | C29 H38 N3 O10 P | C[C@@H](c1.... |
40 | 1CWE | - | ACE GLN PM3 GLU GLU ILE PRO | n/a | n/a |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 181 families. | |||||
1 | 3S9K | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 3IMJ | Ka = 2100000 M^-1 | AYI | C22 H32 N5 O9 P | CC[C@H](C).... |
3 | 3IN8 | Ka = 400000 M^-1 | FYI | C22 H34 N5 O9 P | CC[C@H](C).... |
4 | 1BMB | ic50 = 0.7 uM | LYS PRO PHE PTR VAL ASN VAL GLU PHE | n/a | n/a |
5 | 3KFJ | Ka = 300000 M^-1 | YEN | C21 H30 N5 O11 P | CNC(=O)C[C.... |
6 | 6WM1 | Ka = 26000000 M^-1 | ACE PTR 02K ASN PRA | n/a | n/a |
7 | 6WO2 | Ka = 16000000 M^-1 | ACE PTR 02K ASN U67 | n/a | n/a |
8 | 1FYR | ic50 = 2.4 uM | ACE PTR VAL ASN VAL | n/a | n/a |
9 | 3S8L | Ka = 430000 M^-1 | ACE PTR 192 ASN NH2 | n/a | n/a |
10 | 3IN7 | Ka = 1200000 M^-1 | AYQ | C21 H29 N6 O10 P | CNC(=O)[C@.... |
11 | 4P9V | Kd = 0.154 uM | PHQ PTR 02K ASN NH2 | n/a | n/a |
12 | 3OVE | Ka = 3700000 M^-1 | ACT PTR 03E ASN NH2 | n/a | n/a |
13 | 1BM2 | ic50 = 0.11 uM | ACE SLZ PTR VAL ASN VAL PRO | n/a | n/a |
14 | 4P9Z | Kd = 87.7 nM | NMI PTR 02K ASN NH2 | n/a | n/a |
15 | 3OV1 | Ka = 160000 M^-1 | ACT PTR 1AC ASN NH2 | n/a | n/a |
16 | 2HUW | Ka = 1000000 M^-1 | YVN | C21 H30 N5 O9 P | CC(C)[C@@H.... |
17 | 3N8M | Ka = 6500000 M^-1 | 6NA PTR VAL ASN VAL 9PR | n/a | n/a |
18 | 3S8N | Ka = 1610000 M^-1 | ACE PTR AC5 ASN NH2 | n/a | n/a |
19 | 3IMD | Ka = 560000 M^-1 | FYQ | C21 H31 N6 O10 P | CNC(=O)C[C.... |
20 | 3N84 | - | PTR VAL ASN VAL PRO 011 | n/a | n/a |
21 | 1A1B | Kd = 0.4 uM | ACE PTR GLU DIP | n/a | n/a |
22 | 1NZV | Kd = 0.4 uM | PRO GLN PTR ILE PTR VAL PRO ALA | n/a | n/a |
23 | 1O4L | ic50 > 40 mM | CIT | C6 H8 O7 | C(C(=O)O)C.... |
24 | 1SHA | - | PTR VAL PRO MET LEU | n/a | n/a |
25 | 1F1W | - | SER PTR VAL ASN VAL GLN ASN | n/a | n/a |
26 | 1O4P | ic50 = 2.5 mM | 791 | C9 H8 O4 | c1ccc(cc1).... |
27 | 1O49 | ic50 = 437 nM | 493 | C32 H36 N3 O9 P | CC(=O)N[C@.... |
28 | 1O47 | ic50 = 4 nM | 822 | C31 H34 F2 N3 O6 P | CC(=O)N[C@.... |
29 | 1A1A | - | ACE PTH GLU DIP | n/a | n/a |
30 | 1SHB | - | PTR LEU ARG VAL ALA | n/a | n/a |
31 | 1O4B | ic50 = 2000 nM | 876 | C30 H35 N3 O9 P2 | CC(=O)N[C@.... |
32 | 1IS0 | Kd = 0.1 uM | AY0 GLU GLU ILE | n/a | n/a |
33 | 1A1E | Kd = 1 uM | ACE PTR GLU DIY | n/a | n/a |
34 | 4F5B | - | PTR | C9 H12 N O6 P | c1cc(ccc1C.... |
35 | 1O4J | ic50 = 4.4 mM | IS2 | C9 H12 N O4 P | CCc1ccc(cc.... |
36 | 1BKM | - | 1C5 | C26 H39 N4 O10 P | CC(=O)N[C@.... |
37 | 1O4Q | ic50 = 3.2 mM | 256 | C8 H8 O5 S | c1ccc(cc1).... |
38 | 1SKJ | ic50 = 7 uM | UR2 | C25 H38 N3 O10 P | CN(CCCC1CC.... |
39 | 1A1C | Kd = 0.4 uM | ACE PTR GLU DIX | n/a | n/a |
40 | 1O4H | ic50 = 3.6 mM | 772 | C10 H7 N2 O4 P | c1cc2ccc(n.... |
41 | 1P13 | - | CYS ASP PTR ALA ASN PHE LYS | n/a | n/a |
42 | 1KC2 | Kd = 0.21 uM | PRO GLN PTR GLU GLU ILE PRO ILE | n/a | n/a |
43 | 1O4R | ic50 = 3.9 mM | 787 | C7 H10 O6 P2 | c1ccc(cc1).... |
44 | 1O46 | ic50 = 10 nM | 903 | C35 H36 F N3 O9 | CC(=O)N[C@.... |
45 | 1NZL | Kd = 0.07 uM | PRO GLN PTR GLU PTR ILE PRO ALA | n/a | n/a |
46 | 1O4M | ic50 > 40 mM | MLA | C3 H4 O4 | C(C(=O)O)C.... |
47 | 1O4F | ic50 = 0.3 mM | 790 | C9 H12 N O4 P | c1cc2c(c(c.... |
48 | 1O42 | ic50 = 9 nM | 843 | C30 H34 N3 O7 P | CC(=O)N[C@.... |
49 | 3MXY | Kd = 384.8 nM | GLN ASN GLY PTR VAL ASN PRO THR TYR | n/a | n/a |
50 | 3WA4 | - | SER ASP PTR MET ASN MET THR PRO | n/a | n/a |
51 | 3MXC | Kd = 286.1 nM | GLN ASN GLY PTR GLU ASN PRO THR TYR | n/a | n/a |
52 | 3N7Y | Ka = 10000000 M^-1 | PTR VAL ASN VAL 011 | n/a | n/a |
53 | 2AOB | - | S1S | C41 H46 N4 O10 | c1ccc2c(c1.... |
54 | 1JYR | Kd = 18 nM | ALA PRO SER PTR VAL ASN VAL GLN ASN | n/a | n/a |
55 | 1ZFP | ic50 = 26 nM | BE2 GLU PTR ILE ASN GLN NH2 | n/a | n/a |
56 | 2AOA | - | S1S | C41 H46 N4 O10 | c1ccc2c(c1.... |
57 | 1TZE | ic50 = 0.148 uM | LYS PRO PHE PTR VAL ASN VAL NH2 | n/a | n/a |
58 | 1CWD | - | PRO GLU GLY ASP PM3 GLU GLU VAL LEU | n/a | n/a |
59 | 1LKL | Kd = 1540 nM | ACE PTR GLU GLU GLY | n/a | n/a |
60 | 1FBZ | - | CC1 | C30 H41 N3 O10 P2 | CC(=O)N[C@.... |
61 | 1IJR | - | CC0 | C29 H38 N3 O10 P | C[C@@H](c1.... |
62 | 1CWE | - | ACE GLN PM3 GLU GLU ILE PRO | n/a | n/a |
63 | 5GJI | - | SER ASP PTR MET ASN MET THR PRO | n/a | n/a |
64 | 5GJH | - | SER ASP PTR MET ASN MET THR PRO | n/a | n/a |
65 | 1R1S | - | ACE PRO ASP PTR GLU ASN LEU | n/a | n/a |
66 | 1R1P | - | ACE ASP ASP PTR VAL ASN VAL | n/a | n/a |
67 | 1R1Q | - | ACE ARG GLU PTR VAL ASN VAL | n/a | n/a |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | AY0 GLU GLU ILE | 1 | 1 |
2 | AYQ | 0.504854 | 0.790323 |
3 | ACE PTR GLU GLU ILE GLU | 0.462963 | 0.910714 |
4 | ACE PTR GLU GLU ILE ACE | 0.444444 | 0.927273 |
5 | AYI | 0.435185 | 0.822581 |
6 | YVN | 0.420561 | 0.761905 |
7 | ACE PTR GLU GLU GLY | 0.411215 | 0.8 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | ACE 1PA GLU GLU ILE | 0.8944 |
This union binding pocket(no: 1) in the query (biounit: 1o44.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |