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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 44 families. | |||||
1 | 1DJR | - | GLA BEZ | n/a | n/a |
2 | 1FD7 | ic50 = 14 mM | AI1 | C20 H23 N O7 | c1ccc(cc1).... |
3 | 2XRS | - | GAL NAG GAL | n/a | n/a |
4 | 1EFI | ic50 = 12 mM | GAT | C12 H17 N O6 | c1cc(ccc1N.... |
5 | 1JQY | Ki = 12 uM | A32 | C20 H29 N3 O10 | c1c(cc(cc1.... |
6 | 1PZI | Kd = 60 uM | 1DM | C24 H36 N4 O11 | c1c(cc(cc1.... |
7 | 2XRQ | - | BGC GAL SIA NGA GAL | n/a | n/a |
8 | 1EEF | ic50 = 1.2 mM | GLA | C6 H12 O6 | C([C@@H]1[.... |
9 | 6IAL | Kd = 5 mM | BGC GAL NAG NAG GAL GAL | n/a | n/a |
10 | 1LT6 | - | GAA | C12 H15 N O8 | c1cc(cc(c1.... |
11 | 5LZI | - | 7BQ | C32 H46 N6 O15 | CC(=O)N[C@.... |
12 | 1LT5 | - | YIO GAL | n/a | n/a |
13 | 5LZJ | - | 7BT | C20 H29 N O9 | COc1cc(cc(.... |
14 | 5ELB | Kd = 1.1 mM | GAL NDG FUC FUC | n/a | n/a |
15 | 1JR0 | Kd = 12 uM | A24 | C19 H27 N3 O10 | c1c(cc(cc1.... |
16 | 6HJD | Kd = 10 mM | NDG FUC GAL | n/a | n/a |
17 | 5ELE | - | NDG GAL FUC A2G FUC | n/a | n/a |
18 | 3EFX | - | BGC FUC GAL FUC A2G | n/a | n/a |
19 | 1RF2 | ic50 = 17 uM | BV4 | C79 H123 N15 O32 | c1c(cc(cc1.... |
20 | 5ELD | Kd = 2.19 mM | NDG GAL FUC A2G FUC | n/a | n/a |
21 | 1PZJ | ic50 = 0.32 mM | 15B | C23 H37 N5 O9 | c1c(cc(cc1.... |
22 | 1G8Z | - | GAL | C6 H12 O6 | C([C@@H]1[.... |
23 | 1CT1 | - | BGC GAL SIA NGA GAL | n/a | n/a |
24 | 5LZG | - | 7BN | C24 H39 N5 O14 | CC(=O)N[C@.... |
25 | 5ELF | Kd = 4.57 mM | BGC FUC GAL FUC A2G | n/a | n/a |
26 | 1LLR | - | FNG LNQ | n/a | n/a |
27 | 1RCV | ic50 = 29 uM | BV1 | C50 H72 N10 O20 | c1c(cc(cc1.... |
28 | 6HMW | - | FUL | C6 H12 O5 | C[C@H]1[C@.... |
29 | 1MD2 | Kd ~ 40 nM | 233 | C14 H26 N2 O8 | COC(=O)NCC.... |
30 | 1PZK | ic50 = 0.2 mM | J12 | C29 H43 N5 O8 S | c1cc(sc1)C.... |
31 | 1RDP | ic50 = 9 uM | BV3 | C63 H91 N15 O26 | c1c(cc(cc1.... |
32 | 1RD9 | ic50 = 13 uM | BV2 | C51 H79 N11 O22 | c1c(cc(cc1.... |
33 | 3CHB | - | BGC GAL SIA NGA GAL | n/a | n/a |
34 | 1EEI | ic50 = 0.7 mM | GAA | C12 H15 N O8 | c1cc(cc(c1.... |
35 | 2CHB | - | GAL SIA NGA GAL | n/a | n/a |
36 | 6HMY | - | FUC | C6 H12 O5 | C[C@H]1[C@.... |
37 | 5ELC | Kd = 1.5 mM | GAL NAG FUC FUC | n/a | n/a |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 36 families. | |||||
1 | 1DJR | - | GLA BEZ | n/a | n/a |
2 | 1FD7 | ic50 = 14 mM | AI1 | C20 H23 N O7 | c1ccc(cc1).... |
3 | 2XRS | - | GAL NAG GAL | n/a | n/a |
4 | 1EFI | ic50 = 12 mM | GAT | C12 H17 N O6 | c1cc(ccc1N.... |
5 | 1JQY | Ki = 12 uM | A32 | C20 H29 N3 O10 | c1c(cc(cc1.... |
6 | 1PZI | Kd = 60 uM | 1DM | C24 H36 N4 O11 | c1c(cc(cc1.... |
7 | 2XRQ | - | BGC GAL SIA NGA GAL | n/a | n/a |
8 | 1EEF | ic50 = 1.2 mM | GLA | C6 H12 O6 | C([C@@H]1[.... |
9 | 6IAL | Kd = 5 mM | BGC GAL NAG NAG GAL GAL | n/a | n/a |
10 | 1LT6 | - | GAA | C12 H15 N O8 | c1cc(cc(c1.... |
11 | 5LZI | - | 7BQ | C32 H46 N6 O15 | CC(=O)N[C@.... |
12 | 1LT5 | - | YIO GAL | n/a | n/a |
13 | 5LZJ | - | 7BT | C20 H29 N O9 | COc1cc(cc(.... |
14 | 5ELB | Kd = 1.1 mM | GAL NDG FUC FUC | n/a | n/a |
15 | 1JR0 | Kd = 12 uM | A24 | C19 H27 N3 O10 | c1c(cc(cc1.... |
16 | 6HJD | Kd = 10 mM | NDG FUC GAL | n/a | n/a |
17 | 5ELE | - | NDG GAL FUC A2G FUC | n/a | n/a |
18 | 3EFX | - | BGC FUC GAL FUC A2G | n/a | n/a |
19 | 1RF2 | ic50 = 17 uM | BV4 | C79 H123 N15 O32 | c1c(cc(cc1.... |
20 | 5ELD | Kd = 2.19 mM | NDG GAL FUC A2G FUC | n/a | n/a |
21 | 1PZJ | ic50 = 0.32 mM | 15B | C23 H37 N5 O9 | c1c(cc(cc1.... |
22 | 1G8Z | - | GAL | C6 H12 O6 | C([C@@H]1[.... |
23 | 1CT1 | - | BGC GAL SIA NGA GAL | n/a | n/a |
24 | 5LZG | - | 7BN | C24 H39 N5 O14 | CC(=O)N[C@.... |
25 | 5ELF | Kd = 4.57 mM | BGC FUC GAL FUC A2G | n/a | n/a |
26 | 1LLR | - | FNG LNQ | n/a | n/a |
27 | 1RCV | ic50 = 29 uM | BV1 | C50 H72 N10 O20 | c1c(cc(cc1.... |
28 | 6HMW | - | FUL | C6 H12 O5 | C[C@H]1[C@.... |
29 | 1MD2 | Kd ~ 40 nM | 233 | C14 H26 N2 O8 | COC(=O)NCC.... |
30 | 1PZK | ic50 = 0.2 mM | J12 | C29 H43 N5 O8 S | c1cc(sc1)C.... |
31 | 1RDP | ic50 = 9 uM | BV3 | C63 H91 N15 O26 | c1c(cc(cc1.... |
32 | 1RD9 | ic50 = 13 uM | BV2 | C51 H79 N11 O22 | c1c(cc(cc1.... |
33 | 3CHB | - | BGC GAL SIA NGA GAL | n/a | n/a |
34 | 1EEI | ic50 = 0.7 mM | GAA | C12 H15 N O8 | c1cc(cc(c1.... |
35 | 2CHB | - | GAL SIA NGA GAL | n/a | n/a |
36 | 6HMY | - | FUC | C6 H12 O5 | C[C@H]1[C@.... |
37 | 5ELC | Kd = 1.5 mM | GAL NAG FUC FUC | n/a | n/a |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NDG GAL FUC FUC | 1 | 1 |
2 | BGC GAL FUC | 0.605263 | 0.693878 |
3 | GLC GAL BGC FUC | 0.605263 | 0.693878 |
4 | NAG GAL FUC FUC | 0.571429 | 0.92 |
5 | NAG GAL FUC A2G | 0.554217 | 0.9 |
6 | NDG FUC GAL FUC | 0.552941 | 0.92 |
7 | XYS GAL FUC | 0.536585 | 0.68 |
8 | MAG GAL FUC FUC | 0.517241 | 0.901961 |
9 | GAL FUC NGA | 0.517241 | 0.979592 |
10 | NAG GAL FUC | 0.511628 | 0.9 |
11 | MAG FUC GAL FUC | 0.5 | 0.901961 |
12 | BGC FUC GAL | 0.5 | 0.693878 |
13 | GLC BGC FUC GAL | 0.5 | 0.693878 |
14 | GAL NAG GAL FUC FUC | 0.5 | 0.92 |
15 | GLA NAG GAL FUC | 0.473118 | 0.9 |
16 | BHE | 0.465116 | 0.614035 |
17 | BGC GAL FUC GLA | 0.460674 | 0.693878 |
18 | 4YA | 0.458824 | 0.614035 |
19 | GAL NAG GAL FUC | 0.458333 | 0.865385 |
20 | BGC GAL NAG GAL FUC FUC | 0.456311 | 0.92 |
21 | NAG FUC GAL | 0.454545 | 0.9 |
22 | BGC GAL NAG GAL FUC | 0.445545 | 0.9 |
23 | GAL FUC GAL | 0.433735 | 0.693878 |
24 | NAG GAL FUC GLA | 0.42268 | 0.9 |
25 | NAG NON FUC GAL FUC | 0.419048 | 0.793103 |
26 | NAG GAL FUC FUC A2G | 0.407767 | 0.884615 |
27 | MAN MAN MAN GLC | 0.406977 | 0.673469 |
28 | BGC FUC GAL FUC A2G | 0.405941 | 0.92 |
29 | BGC GAL FUC A2G | 0.401961 | 0.9 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NDG FUC GAL FUC | 1 | 1 |
2 | NAG GAL FUC FUC | 0.940298 | 1 |
3 | NAG FUC GAL | 0.8 | 0.978723 |
4 | MAG FUC GAL FUC | 0.756757 | 0.979167 |
5 | NAG GAL FUC | 0.753425 | 0.978723 |
6 | NAG GAL FUC A2G | 0.739726 | 0.978723 |
7 | MAG GAL FUC FUC | 0.710526 | 0.979167 |
8 | NAG FUC GAL FUC A2G | 0.702381 | 0.959184 |
9 | NAG GAL FUC FUC A2G | 0.662791 | 0.959184 |
10 | GAL NAG GAL FUC FUC | 0.654762 | 1 |
11 | MAG SGA FUC | 0.642857 | 0.71875 |
12 | GLA NAG GAL FUC | 0.607143 | 0.978723 |
13 | NAG FUC | 0.60274 | 0.957447 |
14 | BGC GAL FUC | 0.6 | 0.723404 |
15 | GLC GAL BGC FUC | 0.6 | 0.723404 |
16 | NAG NON FUC GAL FUC | 0.597826 | 0.854545 |
17 | BGC GAL NAG GAL FUC FUC | 0.591398 | 1 |
18 | GAL NAG GAL FUC | 0.568182 | 0.938776 |
19 | BGC GAL NAG GAL FUC | 0.565217 | 0.978723 |
20 | NAG GAL FUC GLA | 0.563218 | 0.978723 |
21 | NDG GAL FUC FUC | 0.552941 | 0.92 |
22 | GAL NAG FUC GAL | 0.551724 | 0.978723 |
23 | XYS GAL FUC | 0.55 | 0.708333 |
24 | BGC FUC GAL FUC A2G | 0.538462 | 1 |
25 | BGC FUC GAL | 0.512821 | 0.723404 |
26 | GLC BGC FUC GAL | 0.512821 | 0.723404 |
27 | GLA NAG FUC GAL | 0.51087 | 0.958333 |
28 | GAL FUC A2G | 0.505882 | 0.978723 |
29 | MAG FUC G4S | 0.505495 | 0.707692 |
30 | BGC GAL FUC A2G | 0.5 | 0.978723 |
31 | BGC FUC GAL NAG | 0.494624 | 0.978723 |
32 | NAG GAL | 0.493506 | 0.957447 |
33 | A2G GAL | 0.493506 | 0.957447 |
34 | NAG FUC GAL SIA | 0.490909 | 0.903846 |
35 | MAG FUC SGA | 0.483871 | 0.707692 |
36 | BGC FUC GAL NAG GAL | 0.479592 | 0.978723 |
37 | BHE | 0.47619 | 0.636364 |
38 | AMU NAG | 0.47191 | 0.94 |
39 | 4YA | 0.46988 | 0.636364 |
40 | GLC GAL NAG GAL FUC GLA | 0.460784 | 0.978723 |
41 | A2G NAG | 0.45679 | 0.938776 |
42 | BGC GAL FUC GLA | 0.454545 | 0.723404 |
43 | NAG BMA MAN MAN MAN MAN MAN MAN MAN | 0.45098 | 0.957447 |
44 | NAG NAG BMA MAN NAG | 0.44898 | 0.959184 |
45 | NDG NAG GLA NAG GLC RAM | 0.448598 | 0.959184 |
46 | NDG GLA NAG GLC RAM | 0.448598 | 0.959184 |
47 | NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN | 0.446602 | 0.957447 |
48 | EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM | 0.445545 | 0.94 |
49 | GAL FUC GAL | 0.444444 | 0.723404 |
50 | NAG GAL GAL | 0.44186 | 0.957447 |
51 | GLC GAL NAG GAL FUC A2G | 0.439252 | 0.959184 |
52 | GDL NAG | 0.439024 | 0.938776 |
53 | NDG GLA GLC NAG GLC RAM | 0.436364 | 0.959184 |
54 | MAN MAN NAG | 0.433333 | 0.918367 |
55 | MAN NAG GAL | 0.431818 | 0.957447 |
56 | NAG GAL BGC GAL | 0.428571 | 0.957447 |
57 | MMA MAN NAG | 0.426966 | 0.958333 |
58 | NAG G6S | 0.426966 | 0.703125 |
59 | NAG TA5 FUC | 0.425532 | 0.69697 |
60 | NAG BMA MAN MAN NAG GAL NAG GAL | 0.424528 | 0.959184 |
61 | TVD GAL | 0.419753 | 0.92 |
62 | NAG NAG NAG NAG NAG NAG | 0.418605 | 0.959184 |
63 | NDG NAG NAG NAG NAG | 0.418605 | 0.959184 |
64 | NAG NAG NAG NAG NAG | 0.418605 | 0.959184 |
65 | NAG NAG NAG NAG NAG NAG NAG NAG | 0.418605 | 0.959184 |
66 | ASG GC4 | 0.414894 | 0.676923 |
67 | MAN NAG | 0.414634 | 0.957447 |
68 | HSH A2G FUC | 0.414141 | 0.854545 |
69 | BGC GAL SIA NGA GAL FUC | 0.414062 | 0.903846 |
70 | MAN MAN MAN NAG NAG | 0.412371 | 0.938776 |
71 | A2G GAL NAG | 0.408602 | 0.938776 |
72 | ASG IDR ASG IDR | 0.407767 | 0.707692 |
73 | NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN | 0.40708 | 0.938776 |
74 | NAG BDP | 0.406977 | 0.918367 |
75 | NDG BMA MAN MAN NAG GAL NAG | 0.405405 | 0.959184 |
76 | BGC GAL NGA | 0.404494 | 0.957447 |
77 | NAG GAL NAG GAL NAG GAL | 0.404255 | 0.959184 |
78 | NAG GAL NAG GAL | 0.404255 | 0.938776 |
79 | NGS FUC GLA SIA | 0.403226 | 0.712121 |
80 | MGC GAL | 0.402439 | 0.958333 |
81 | BGC GAL NGA GAL | 0.402174 | 0.957447 |
82 | NAG GAL NAG | 0.402174 | 0.938776 |
83 | BMA MAN MAN NAG GAL NAG | 0.401869 | 0.938776 |
84 | NAG NAG BMA MAN MAN NAG GAL NAG | 0.401786 | 0.959184 |
85 | NDG BMA MAN MAN NAG MAN MAN | 0.401786 | 0.938776 |
86 | MAN MAN MAN GLC | 0.4 | 0.702128 |
87 | NAG BDP NAG BDP NAG BDP NAG | 0.4 | 0.94 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|
No: | Ligand | Similarity coefficient |
---|
No: | Ligand | Similarity coefficient |
---|---|---|
1 | NAG FUC GAL FUC | 0.9593 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | NAG FUC GAL FUC | 0.9659 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | NAG FUC NDG GAL FUC | 1.0000 |
This union binding pocket(no: 1) in the query (biounit: 1md2.bio1) has 56 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |