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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 | 4PTX | - | BGC | C6 H12 O6 | C([C@@H]1[.... |
2 | 4PTV | - | SGC 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 | SGC BGC | 1 | 1 |
2 | SGC SGC BGC | 0.911111 | 1 |
3 | SGC BGC SGC BGC SGC BGC SGC BGC | 0.672131 | 0.972222 |
4 | MA1 GLC | 0.615385 | 0.971429 |
5 | SSG SGC SSG GLC | 0.571429 | 0.971429 |
6 | YIO GAL | 0.568182 | 0.971429 |
7 | GTM SGC SGC BGC | 0.542373 | 0.921053 |
8 | MA3 SGC SSG SSG BGC | 0.542373 | 0.921053 |
9 | U2A BGC | 0.508772 | 0.921053 |
10 | SGC BGC SGC BGC SGC BGC SGC BGC SGC | 0.478873 | 0.972222 |
11 | Z4R MAN | 0.474576 | 0.921053 |
12 | MGL SGC SGC GLC | 0.464789 | 0.921053 |
13 | QWJ | 0.45 | 0.894737 |
14 | ALL | 0.444444 | 0.8 |
15 | BGC GAL | 0.444444 | 0.8 |
16 | GLC | 0.444444 | 0.8 |
17 | WOO | 0.444444 | 0.8 |
18 | GXL | 0.444444 | 0.8 |
19 | GAL | 0.444444 | 0.8 |
20 | BGC | 0.444444 | 0.8 |
21 | MAN | 0.444444 | 0.8 |
22 | GIV | 0.444444 | 0.8 |
23 | BMA | 0.444444 | 0.8 |
24 | GLA | 0.444444 | 0.8 |
25 | GAL GAL | 0.444444 | 0.8 |
26 | GLC GLC | 0.444444 | 0.8 |
27 | IPT | 0.411765 | 0.789474 |
28 | GTM BGC BGC | 0.408451 | 0.921053 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | BGC BGC | 0.9811 |
2 | ABL | 0.9693 |
3 | GCS GCS | 0.9649 |
4 | SHG BGC | 0.9646 |
5 | BMA BGC | 0.9598 |
6 | GLC BGC | 0.9514 |
7 | BGC Z9D | 0.9437 |
8 | NOY BGC | 0.9387 |
9 | GLC GAL | 0.9325 |
10 | PA1 GCS | 0.9323 |
11 | IDC | 0.9299 |
12 | BMA GAL | 0.9257 |
13 | 9MR | 0.9245 |
14 | BMA BMA | 0.9231 |
15 | MGL GAL | 0.9219 |
16 | IFM BGC | 0.9124 |
17 | BGC OXZ | 0.9118 |
18 | IFM BMA | 0.9060 |
19 | ISX | 0.9034 |
20 | LAM | 0.9007 |
21 | BEM BEM | 0.8935 |
22 | MAN BMA | 0.8928 |
23 | FRU GAL | 0.8913 |
24 | MVL BMA | 0.8902 |
25 | XYP XYP | 0.8826 |
26 | BMA MVL | 0.8814 |
27 | GAL NGT | 0.8793 |
28 | C5Q | 0.8771 |
29 | ZT2 | 0.8707 |
30 | GLO BGC | 0.8691 |
31 | MYG | 0.8687 |
32 | SNI | 0.8662 |
33 | BGC GLA | 0.8638 |
34 | NAG GCD | 0.8617 |
35 | C3G | 0.8611 |
36 | BGC GLC | 0.8602 |
37 | NAB | 0.8582 |
38 | R75 | 0.8578 |
39 | B1T | 0.8574 |
40 | GS1 GS1 | 0.8566 |
41 | GWD | 0.8536 |
This union binding pocket(no: 1) in the query (biounit: 4ptx.bio2) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4ptx.bio1) has 13 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |