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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 22 families. | |||||
1 | 4JIE | - | BMA | C6 H12 O6 | C([C@@H]1[.... |
2 | 3F5K | Ki = 0.024 mM | BGC BGC BGC BGC BGC | n/a | n/a |
3 | 7BZM | - | GIM | C8 H13 N2 O4 | c1c[n+]2c(.... |
4 | 4QLL | Ka = 2400 M^-1 | BGC BGC BGC BGC | n/a | n/a |
5 | 4QLJ | - | BGC BGC BGC BGC | n/a | n/a |
6 | 3F5J | Ki = 0.052 mM | BGC BGC BGC BGC | n/a | n/a |
7 | 4QLK | Ka = 1800 M^-1 | BGC BGC BGC BGC | n/a | n/a |
8 | 3F5L | Ki = 0.191 mM | BGC BGC | n/a | n/a |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 1W9D | ic50 = 0.58 mM | SEH | C10 H13 N O4 S2 | CCS/C(=NOS.... |
2 | 1W9B | ic50 = 0.99 mM | CGT | C15 H21 N O8 S2 | c1ccc(cc1).... |
3 | 1E6Q | Ki = 0.7 mM | NTZ | C6 H10 N4 O4 | C([C@@H]1[.... |
4 | 1E70 | - | G2F | C6 H11 F O5 | C([C@@H]1[.... |
5 | 1E71 | - | ASC | C6 H8 O6 | C([C@@H]([.... |
6 | 2WXD | ic50 = 3.3 uM | E18 | C12 H18 N2 O4 S2 | CN(C)CCS/C.... |
7 | 1E72 | Ki = 0.6 mM | GOX | C6 H12 N2 O5 | C([C@@H]1[.... |
8 | 1E6X | - | LGC | C6 H10 O6 | C([C@@H]1[.... |
9 | 1E73 | - | ASC | C6 H8 O6 | C([C@@H]([.... |
10 | 1E6S | Ki = 0.6 mM | GOX | C6 H12 N2 O5 | C([C@@H]1[.... |
11 | 1BGG | - | GCO | C6 H12 O7 | C([C@H]([C.... |
12 | 6R4K | Ki = 51 uM | JSK | C17 H25 N7 O4 | [H]/N=N/NC.... |
13 | 1E4I | - | NFG | C12 H13 F N2 O9 | c1cc(c(cc1.... |
14 | 4EK7 | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
15 | 3U57 | - | DH8 | C27 H34 N2 O8 | C/C=C/1[C@.... |
16 | 3U5Y | - | SCG | C17 H24 O10 | COC(=O)C1=.... |
17 | 5OKK | - | BGP | C6 H13 O9 P | C([C@@H]1[.... |
18 | 5OKE | - | BG6 | C6 H13 O9 P | C([C@@H]1[.... |
19 | 5OKR | - | BG6 | C6 H13 O9 P | C([C@@H]1[.... |
20 | 5OKG | - | BG6 | C6 H13 O9 P | C([C@@H]1[.... |
21 | 5OKQ | - | BGP | C6 H13 O9 P | C([C@@H]1[.... |
22 | 5OKS | - | BG6 | C6 H13 O9 P | C([C@@H]1[.... |
23 | 2ZOX | - | OLA | C18 H34 O2 | CCCCCCCCC=.... |
24 | 2E9M | - | OLA | C18 H34 O2 | CCCCCCCCC=.... |
25 | 2E9L | - | OLA | C18 H34 O2 | CCCCCCCCC=.... |
26 | 3AI0 | - | PNW | C12 H15 N O8 | c1cc(ccc1[.... |
27 | 4IPN | - | SGC RTG | n/a | n/a |
28 | 5N6T | - | 8P2 | C7 H11 N2 O4 | C([C@@H]1[.... |
29 | 2WBG | Ki = 35.2 uM | LGS | C15 H28 N2 O5 | CCCCCCCC/N.... |
30 | 2J7H | Kd = 65 nM | AZF | C5 H12 N2 O3 | C1[C@H]([C.... |
31 | 2J7D | Kd = 74 nM | GI1 | C10 H17 N2 O6 | CO[C@@H](c.... |
32 | 1W3J | Kd = 484 nM | OXZ | C5 H11 N O4 | C1[C@H]([C.... |
33 | 2J7C | Ki = 10.7 nM | IDE | C15 H19 N3 O4 | c1ccc(cc1).... |
34 | 2J79 | Kd = 1.1 uM | GTL | C6 H12 N2 O5 | C([C@@H]1[.... |
35 | 2WC3 | Ki = 0.83 uM | AM3 | C15 H28 N2 O5 | CCCCCCCC/N.... |
36 | 2J75 | - | NOY | C6 H13 N O4 | C1[C@@H]([.... |
37 | 2VRJ | Kd = 0.5 uM | NCW | C15 H28 N2 O4 S | CCCCCCCCNC.... |
38 | 2J7F | Kd = 445 nM | GI3 | C9 H13 N2 O6 | c1c([nH]c2.... |
39 | 2J77 | Kd = 12.9 uM | NOJ | C6 H13 N O4 | C1[C@@H]([.... |
40 | 5OSS | Kd = 28.3 uM | AEZ | C8 H12 N2 O4 | c1[nH]c2c(.... |
41 | 1UZ1 | Ki = 130 nM | IFL | C6 H11 N O4 | C1[C@@H]([.... |
42 | 2CBU | Kd = 2.1 uM | CTS | C8 H15 N O4 | C1C[N@]2C[.... |
43 | 2J7G | Kd = 100 nM | GI4 | C10 H15 N2 O6 | c1c([nH]c2.... |
44 | 5N6S | - | 8P5 | C13 H23 N4 O5 | C(CCN=[N+].... |
45 | 2WC4 | Kd = 5.1 uM | AMF | C15 H28 N2 O4 S | CCCCCCCCN=.... |
46 | 2CBV | Kd = 3.3 uM | CGB | C7 H13 N O4 | C1C[C@]2([.... |
47 | 1OIF | Ka = 51450000 M^-1 | IFM | C6 H13 N O3 | C1[C@@H]([.... |
48 | 2CES | Kd = 56 nM | GIM | C8 H13 N2 O4 | c1c[n+]2c(.... |
49 | 2J7E | Kd = 48 nM | GI2 | C11 H17 N2 O6 | COC(=O)Cc1.... |
50 | 2J78 | Kd = 384 nM | GOX | C6 H12 N2 O5 | C([C@@H]1[.... |
51 | 1OIM | Ka = 210000 M^-1 | NOJ | C6 H13 N O4 | C1[C@@H]([.... |
52 | 2CET | Kd = 9.6 nM | PGI | C16 H21 N2 O4 | c1ccc(cc1).... |
53 | 2J7B | Kd = 240 nM | NTZ | C6 H10 N4 O4 | C([C@@H]1[.... |
54 | 4JIE | - | BMA | C6 H12 O6 | C([C@@H]1[.... |
55 | 3AIV | - | HBO | C9 H9 N O5 | COc1ccc2c(.... |
56 | 3AIQ | - | HBO | C9 H9 N O5 | COc1ccc2c(.... |
57 | 3AIR | - | DNF | C6 H4 N2 O5 | c1cc(c(cc1.... |
58 | 3AIS | - | HBK BGC | n/a | n/a |
59 | 3AIW | - | DNF | C6 H4 N2 O5 | c1cc(c(cc1.... |
60 | 4PTX | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
61 | 4PTV | - | SGC BGC | n/a | n/a |
62 | 3GNP | - | SOG | C14 H28 O5 S | CCCCCCCCS[.... |
63 | 6RJM | - | GLC | C6 H12 O6 | C([C@@H]1[.... |
64 | 6RK2 | - | 6GR | C13 H16 O8 | c1ccc(c(c1.... |
65 | 6RJO | - | SA0 | C13 H18 O7 | c1ccc(c(c1.... |
66 | 5AYI | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
67 | 1E56 | - | BGC HBO | n/a | n/a |
68 | 1E55 | Ki = 76 uM | DHR | C8 H7 N O2 | c1cc(ccc1[.... |
69 | 1V08 | Ki ~ 1 uM | NTZ | C6 H10 N4 O4 | C([C@@H]1[.... |
70 | 1E4N | - | HBO | C9 H9 N O5 | COc1ccc2c(.... |
71 | 1H49 | - | HBO BGC | n/a | n/a |
72 | 5GNX | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
73 | 5GNY | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
74 | 5GNZ | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
75 | 2E40 | - | LGC | C6 H10 O6 | C([C@@H]1[.... |
76 | 3F5K | Ki = 0.024 mM | BGC BGC BGC BGC BGC | n/a | n/a |
77 | 7BZM | - | GIM | C8 H13 N2 O4 | c1c[n+]2c(.... |
78 | 4QLL | Ka = 2400 M^-1 | BGC BGC BGC BGC | n/a | n/a |
79 | 4QLJ | - | BGC BGC BGC BGC | n/a | n/a |
80 | 3F5J | Ki = 0.052 mM | BGC BGC BGC BGC | n/a | n/a |
81 | 4QLK | Ka = 1800 M^-1 | BGC BGC BGC BGC | n/a | n/a |
82 | 3F5L | Ki = 0.191 mM | BGC BGC | n/a | n/a |
83 | 3PTQ | - | NFG | C12 H13 F N2 O9 | c1cc(c(cc1.... |
84 | 4PBG | - | BGP | C6 H13 O9 P | C([C@@H]1[.... |
85 | 3CMJ | - | SRT | C4 H6 O6 | [C@H]([C@H.... |
86 | 5YIF | - | 8VR | C9 H14 O8 | C[C@]1(OC[.... |
87 | 1V03 | - | BGC CCN IPH | n/a | n/a |
88 | 2O9T | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
89 | 2O9R | Ki = 21 mM | SGC BGC | n/a | n/a |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BGC BGC BGC BGC | 1 | 1 |
2 | BMA MAN MAN | 0.774194 | 1 |
3 | BGC BGC BGC BGC BGC BGC | 0.762712 | 1 |
4 | GLC BGC BGC BGC | 0.762712 | 1 |
5 | BGC BGC BGC | 0.762712 | 1 |
6 | BGC BGC BGC BGC BGC BGC BGC | 0.762712 | 1 |
7 | BGC BGC BGC BGC BGC | 0.762712 | 1 |
8 | GAL GLA | 0.677966 | 1 |
9 | MAN MAN M6P | 0.671429 | 0.785714 |
10 | BGC GLC GLC | 0.623188 | 1 |
11 | MMA MAN MAN | 0.623188 | 0.942857 |
12 | MAN MAN MAN | 0.621622 | 0.970588 |
13 | GLC GLC GLC GLC GLC | 0.611111 | 1 |
14 | BGC GLC GLC GLC | 0.611111 | 1 |
15 | MAN MAN MAN MAN MAN MAN MAN | 0.607595 | 1 |
16 | GLC GLC GLC | 0.597222 | 0.942857 |
17 | BGC GLC GLC GLC GLC GLC | 0.59375 | 1 |
18 | BGC GLC GLC GLC GLC | 0.59375 | 1 |
19 | 1GN ACY GAL 1GN BGC ACY GAL BGC | 0.581395 | 0.6875 |
20 | BGC GAL GLA | 0.565217 | 1 |
21 | BGC BGC BGC BGC BGC BGC BGC BGC | 0.555556 | 1 |
22 | GAL SO4 GAL | 0.555556 | 0.66 |
23 | GAL NAG GAL NAG GAL | 0.536585 | 0.6875 |
24 | MAN MAN BMA | 0.534247 | 0.942857 |
25 | BMA MAN MAN MAN MAN | 0.530864 | 0.942857 |
26 | NAG NAG MAN MAN MAN | 0.527473 | 0.6875 |
27 | BMA NGT MAN MAN | 0.522727 | 0.66 |
28 | BMA BMA BMA BMA GLA | 0.519481 | 1 |
29 | BMA MAN MAN MAN | 0.518987 | 0.916667 |
30 | AHR AHR AHR AHR AHR AHR | 0.507692 | 0.857143 |
31 | AHR AHR AHR AHR | 0.507692 | 0.857143 |
32 | AHR AHR AHR AHR AHR | 0.507692 | 0.857143 |
33 | MMA MAN | 0.507463 | 0.942857 |
34 | MBG GAL | 0.507463 | 0.942857 |
35 | MAN MAN MAN GLC | 0.506667 | 1 |
36 | NAG BMA MAN MAN MAN MAN MAN MAN MAN | 0.494737 | 0.733333 |
37 | NAG BMA MAN MAN MAN MAN | 0.494505 | 0.733333 |
38 | H1M MAN MAN | 0.493671 | 0.868421 |
39 | AHR AHR | 0.484375 | 0.857143 |
40 | MAN BMA MAN MAN MAN MAN MAN | 0.483146 | 0.942857 |
41 | GLC GLC GLC GLC GLC GLC GLC GLC GLC | 0.481013 | 1 |
42 | NAG BMA MAN MAN MAN MAN MAN | 0.476744 | 0.868421 |
43 | GAL NAG GAL | 0.47561 | 0.733333 |
44 | NAG GAL GAL | 0.475 | 0.733333 |
45 | NDG BMA MAN MAN NAG MAN MAN | 0.466019 | 0.6875 |
46 | BQZ | 0.453125 | 0.909091 |
47 | BGC BGC BGC XYS XYS GAL GAL | 0.450549 | 0.942857 |
48 | GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ | 0.45 | 0.6 |
49 | BGC GAL NAG NAG GAL GAL | 0.447917 | 0.6875 |
50 | BGC BGC BGC XYS | 0.447059 | 0.942857 |
51 | MAN MAN MAN MAN MAN MAN MAN MAN | 0.446809 | 0.846154 |
52 | GCU BGC | 0.445946 | 0.914286 |
53 | NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN | 0.444444 | 0.733333 |
54 | BGC GAL NAG GAL | 0.436782 | 0.733333 |
55 | BMA MAN NAG | 0.435294 | 0.733333 |
56 | NAG NAG BMA MAN MAN MAN MAN | 0.435185 | 0.634615 |
57 | BGC BGC XYS XYS GAL | 0.434783 | 0.942857 |
58 | KDO MAN MAN MAN MAN MAN | 0.433962 | 0.868421 |
59 | GAL NAG FUC GAL | 0.433333 | 0.717391 |
60 | BGC GAL GLA NGA GAL | 0.433333 | 0.733333 |
61 | BGC BGC BGC XYS BGC XYS XYS | 0.431818 | 0.942857 |
62 | BGC BGC XYS BGC XYS XYS GAL | 0.431579 | 0.942857 |
63 | MAN BMA BMA BMA BMA BMA BMA | 0.430556 | 1 |
64 | BGC BGC BGC BGC BGC BGC BGC BGC BGC | 0.430556 | 1 |
65 | GLC GLC GLC GLC BGC GLC GLC | 0.430556 | 1 |
66 | BGC BGC GLC BGC XYS BGC XYS XYS | 0.430233 | 0.916667 |
67 | OPM MAN MAN | 0.428571 | 0.804878 |
68 | BGC BGC BGC XYS XYS GAL | 0.425532 | 0.916667 |
69 | NAG GAL BGC GAL | 0.425287 | 0.733333 |
70 | YZ0 MAN MAN NAG MAN | 0.42268 | 0.702128 |
71 | BGC BGC BGC XYS BGC XYS XYS GAL GAL | 0.42268 | 0.942857 |
72 | BGC BGC BGC XYS BGC XYS XYS GAL | 0.42268 | 0.942857 |
73 | GAL NGA A2G | 0.421687 | 0.6875 |
74 | NDG GLA GLC NAG GLC RAM | 0.420561 | 0.673469 |
75 | BGC BGC BGC XYS BGC XYS | 0.420455 | 0.942857 |
76 | FRU GLC GLA | 0.419753 | 0.891892 |
77 | NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN | 0.416667 | 0.6875 |
78 | MAN AML MAN MAN MAN MAN MAN MAN MAN | 0.416667 | 0.825 |
79 | GAL AAL GAL AAL | 0.41573 | 0.891892 |
80 | NAG GAL NAG GAL | 0.41573 | 0.6875 |
81 | GAL AAL GAL AAL GAL AAL | 0.41573 | 0.891892 |
82 | NAG GAL NAG GAL NAG GAL | 0.41573 | 0.673469 |
83 | AHR FUB | 0.415385 | 0.857143 |
84 | GLC FRU GLA GLA | 0.414634 | 0.891892 |
85 | GLC FRU GLA GLA GLA | 0.414634 | 0.891892 |
86 | GLC GLC XYS XYS | 0.414634 | 0.914286 |
87 | Z9N GLC | 0.413333 | 0.842105 |
88 | BMA MAN MAN NAG GAL NAG | 0.411765 | 0.6875 |
89 | BGC BGC BGC XYS BGC XYS BGC XYS BGC | 0.411111 | 0.942857 |
90 | BGC BGC BGC BGC XYS BGC XYS BGC BGC | 0.411111 | 0.942857 |
91 | BGC BGC BGC BGC BGC XYS | 0.411111 | 0.942857 |
92 | FUC GAL | 0.410959 | 0.941176 |
93 | C4W NAG FUC BMA MAN | 0.409524 | 0.634615 |
94 | NAG BMA MAN MAN NAG GAL NAG GAL | 0.407767 | 0.673469 |
95 | BGC BGC XYS GAL | 0.406977 | 0.942857 |
96 | BGC GAL GLA NGA | 0.406593 | 0.733333 |
97 | BMA BMA BMA BMA GLA BMA GLA | 0.406593 | 0.916667 |
98 | NDG GLA NAG GLC RAM | 0.40566 | 0.673469 |
99 | NDG NAG GLA NAG GLC RAM | 0.40566 | 0.673469 |
100 | GLC U8V | 0.405405 | 0.916667 |
101 | A2G GAL NAG | 0.404494 | 0.6875 |
102 | BGC FUC GAL NAG GAL | 0.40404 | 0.717391 |
103 | GLC BGC FUC GAL | 0.4 | 0.970588 |
104 | NAG NAG FUL BMA MAN MAN NAG GAL | 0.4 | 0.622642 |
105 | GLC EDO GLC | 0.4 | 0.942857 |
106 | BGC GLA GAL | 0.4 | 1 |
107 | NGB | 0.4 | 0.622642 |
108 | BGC FUC GAL | 0.4 | 0.970588 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | G3I | 0.9467 |
2 | MGL SGC BGC BGC | 0.9414 |
3 | GTM BGC BGC GDA | 0.9190 |
4 | GS1 SGC BGC SGC | 0.9179 |
5 | MGL SGC GLC GLC | 0.9143 |
6 | FRU BGC BGC BGC | 0.9138 |
7 | BMA BMA BMA BMA | 0.8922 |
8 | BEM BEM BEM MAW | 0.8681 |
9 | RCB | 0.8669 |
10 | XYP XYP XYP XYP | 0.8602 |
This union binding pocket(no: 1) in the query (biounit: 3f5k.bio3) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3f5k.bio3) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |