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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 |
---|---|---|---|
1 | GAA | 1 | 1 |
2 | GLA NPO | 0.661017 | 0.980769 |
3 | 147 | 0.661017 | 0.980769 |
4 | PNA | 0.661017 | 0.980769 |
5 | NBZ GLA | 0.661017 | 0.980769 |
6 | PNW | 0.661017 | 0.980769 |
7 | MBE | 0.661017 | 0.980769 |
8 | PNG | 0.661017 | 0.980769 |
9 | GLA BEZ | 0.59375 | 0.641509 |
10 | KHP | 0.583333 | 0.907407 |
11 | 145 | 0.569231 | 0.944444 |
12 | 56N | 0.568965 | 0.634615 |
13 | NGB | 0.520548 | 0.944444 |
14 | NPJ | 0.520548 | 0.944444 |
15 | GAT | 0.508197 | 0.703704 |
16 | 3X8 | 0.507692 | 0.611111 |
17 | RCB | 0.506667 | 0.944444 |
18 | GAL PHB | 0.5 | 0.622642 |
19 | 3XN | 0.481481 | 0.796875 |
20 | NSQ | 0.471429 | 0.720588 |
21 | AI1 | 0.468354 | 0.6 |
22 | 6GR | 0.463768 | 0.62963 |
23 | A2G NPO GAL | 0.451219 | 0.825397 |
24 | HNW | 0.449275 | 0.6 |
25 | SA0 | 0.447761 | 0.611111 |
26 | PNJ | 0.442857 | 0.928571 |
27 | LEC | 0.434211 | 0.852459 |
28 | 6ZC | 0.434211 | 0.852459 |
29 | DCB | 0.428571 | 0.809524 |
30 | 1DM | 0.422222 | 0.693333 |
31 | A24 | 0.422222 | 0.702703 |
32 | XTG | 0.414634 | 0.847458 |
33 | 04G GAL | 0.405063 | 0.627119 |
34 | MBF NIN BMA BMA | 0.404494 | 0.809524 |
35 | A32 | 0.404255 | 0.702703 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | MHD GAL | 0.9356 |
2 | GAL GAL | 0.9217 |
3 | GLA GLA | 0.9160 |
4 | BV4 | 0.9106 |
5 | F9W | 0.9097 |
6 | BV3 | 0.9095 |
7 | 7D0 | 0.9093 |
8 | ZZ1 GLA | 0.9010 |
9 | NFL | 0.9007 |
10 | 9RM | 0.8983 |
11 | U14 | 0.8982 |
12 | XMM | 0.8970 |
13 | BQZ | 0.8943 |
14 | GAL GLA | 0.8942 |
15 | FLF | 0.8935 |
16 | 581 | 0.8934 |
17 | MBG GLA | 0.8873 |
18 | 5P7 | 0.8869 |
19 | U98 | 0.8864 |
20 | U12 | 0.8863 |
21 | NNR | 0.8858 |
22 | XEV | 0.8849 |
23 | GLC GLC | 0.8830 |
24 | EAJ | 0.8818 |
25 | ELH | 0.8791 |
26 | LGU MAW | 0.8786 |
27 | GRI | 0.8779 |
28 | AV4 | 0.8747 |
29 | AZC | 0.8735 |
30 | RK4 | 0.8728 |
31 | IXM | 0.8710 |
32 | RFZ | 0.8700 |
33 | LI4 | 0.8700 |
34 | NXB | 0.8665 |
35 | HDU | 0.8663 |
36 | JTZ | 0.8662 |
37 | ISX | 0.8652 |
38 | MYG | 0.8646 |
39 | INI | 0.8638 |
40 | NQ7 | 0.8619 |
41 | 5BX | 0.8618 |
42 | 1SF | 0.8613 |
43 | AUV | 0.8605 |
44 | NAB | 0.8596 |
45 | DBQ | 0.8594 |
46 | 88X | 0.8585 |
47 | BGC OXZ | 0.8582 |
48 | FUC GAL | 0.8567 |
49 | JF8 | 0.8543 |
50 | CFE | 0.8516 |
This union binding pocket(no: 1) in the query (biounit: 1md2.bio1) has 56 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |