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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 6 families. | |||||
1 | 1H60 | Kd = 20 uM | STR | C21 H30 O2 | CC(=O)[C@H.... |
2 | 3P7Y | - | P7Y | C8 H7 N O3 | c1ccc(c(c1.... |
3 | 1H50 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
4 | 3P67 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
5 | 3KFT | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
6 | 1VYP | Kd = 0.07 uM | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
7 | 3P74 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
8 | 1GVQ | - | A2Q | C6 H8 O | C1CC=CC(=O.... |
9 | 5LGX | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
10 | 2ABA | Kd = 0.7 uM | STR | C21 H30 O2 | CC(=O)[C@H.... |
11 | 6GIA | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
12 | 6GI7 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
13 | 1VYS | Kd = 0.24 uM | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
14 | 1GVO | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
15 | 3P81 | - | P81 | C8 H7 N O3 | c1cc(ccc1/.... |
16 | 5LGZ | - | FNR | C17 H23 N4 O9 P | Cc1cc2c(cc.... |
17 | 3P62 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
18 | 6GI9 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
19 | 3P82 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
20 | 1GVR | - | TNL | C7 H5 N3 O6 | Cc1c(cc(cc.... |
21 | 1H63 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
22 | 1H62 | Kd = 17 uM | ANB | C19 H24 O2 | C[C@]12CC[.... |
23 | 1GVS | - | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
24 | 1H61 | Kd = 13 uM | PDN | C21 H26 O5 | C[C@]12CC(.... |
25 | 3P80 | - | P80 | C8 H7 N O3 | c1cc(cc(c1.... |
26 | 2ABB | - | IPA | C3 H8 O | CC(C)O |
27 | 6GI8 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
28 | 1VYR | Kd = 5.4 uM | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
29 | 1H51 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 1H60 | Kd = 20 uM | STR | C21 H30 O2 | CC(=O)[C@H.... |
2 | 3P7Y | - | P7Y | C8 H7 N O3 | c1ccc(c(c1.... |
3 | 1H50 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
4 | 3P67 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
5 | 3KFT | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
6 | 1VYP | Kd = 0.07 uM | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
7 | 3P74 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
8 | 1GVQ | - | A2Q | C6 H8 O | C1CC=CC(=O.... |
9 | 5LGX | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
10 | 2ABA | Kd = 0.7 uM | STR | C21 H30 O2 | CC(=O)[C@H.... |
11 | 6GIA | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
12 | 6GI7 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
13 | 1VYS | Kd = 0.24 uM | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
14 | 1GVO | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
15 | 3P81 | - | P81 | C8 H7 N O3 | c1cc(ccc1/.... |
16 | 5LGZ | - | FNR | C17 H23 N4 O9 P | Cc1cc2c(cc.... |
17 | 3P62 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
18 | 6GI9 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
19 | 3P82 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
20 | 1GVR | - | TNL | C7 H5 N3 O6 | Cc1c(cc(cc.... |
21 | 1H63 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
22 | 1H62 | Kd = 17 uM | ANB | C19 H24 O2 | C[C@]12CC[.... |
23 | 1GVS | - | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
24 | 1H61 | Kd = 13 uM | PDN | C21 H26 O5 | C[C@]12CC(.... |
25 | 3P80 | - | P80 | C8 H7 N O3 | c1cc(cc(c1.... |
26 | 2ABB | - | IPA | C3 H8 O | CC(C)O |
27 | 6GI8 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
28 | 1VYR | Kd = 5.4 uM | TNF | C6 H3 N3 O7 | c1c(cc(c(c.... |
29 | 1H51 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
30 | 2GQ9 | - | HBA | C7 H6 O2 | c1cc(ccc1C.... |
31 | 2GQ8 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
32 | 2GOU | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
33 | 2GQA | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
34 | 2HS8 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
35 | 2HS6 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
36 | 3HGO | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
37 | 2HSA | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
38 | 3HGS | - | PHB | C7 H6 O3 | c1cc(ccc1C.... |
39 | 1OYB | - | HBA | C7 H6 O2 | c1cc(ccc1C.... |
40 | 1OYC | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
41 | 1BWK | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
42 | 1OYA | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
43 | 6AGZ | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
44 | 4M5P | - | MLA | C3 H4 O4 | C(C(=O)O)C.... |
45 | 4TMB | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
46 | 4TMC | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
47 | 6S32 | - | BAM | C7 H9 N2 | c1ccc(cc1).... |
48 | 1ICS | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
49 | 3HGR | - | PHB | C7 H6 O3 | c1cc(ccc1C.... |
50 | 1ICP | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
51 | 1ICQ | - | OPD | C18 H28 O3 | CCC=CC[C@@.... |
52 | 3ATY | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
53 | 3ATZ | - | HBA | C7 H6 O2 | c1cc(ccc1C.... |
54 | 6UFF | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
55 | 6MYW | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
56 | 6O08 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
57 | 1Q45 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
58 | 2Q3O | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
59 | 2R14 | Kd = 0.63 mM | TXD | C21 H31 N7 O14 P2 | c1nc(c2c(n.... |
60 | 3GX9 | - | TXD | C21 H31 N7 O14 P2 | c1nc(c2c(n.... |
61 | 1GWJ | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
62 | 1VJI | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
63 | 2Q3R | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
64 | 4JIQ | Kd = 0.73 mM | 1L5 | C9 H9 N O2 | C/C(=CN(=O.... |
65 | 4JIP | - | HBA | C7 H6 O2 | c1cc(ccc1C.... |
66 | 4JIC | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
67 | 5N6G | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
68 | 4QNW | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
69 | 6S31 | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
70 | 6S23 | - | KSW | C6 H6 O | CC1=CC=CC1.... |
71 | 6S0G | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
72 | 4RNX | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
73 | 4RNV | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
74 | 4RNW | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
75 | 4A3U | - | FMN | C17 H21 N4 O9 P | Cc1cc2c(cc.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | FMN | 1 | 1 |
2 | RBF | 0.75641 | 0.876712 |
3 | 9O9 | 0.574468 | 0.934211 |
4 | RS3 | 0.571429 | 0.831169 |
5 | FAD | 0.543307 | 0.876543 |
6 | FAS | 0.543307 | 0.876543 |
7 | FAE | 0.539062 | 0.865854 |
8 | UBG | 0.534351 | 0.888889 |
9 | 5DD | 0.475248 | 0.972603 |
10 | LFN | 0.475 | 0.643836 |
11 | C3F | 0.473684 | 0.74359 |
12 | CF4 | 0.463918 | 0.734177 |
13 | FAY | 0.446043 | 0.864198 |
14 | FNR | 0.444444 | 0.909091 |
15 | RFL | 0.442857 | 0.845238 |
16 | 4LS | 0.411215 | 0.875 |
17 | 1VY | 0.406593 | 0.769231 |
18 | DLZ | 0.404494 | 0.782051 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | FFA | 0.9959 |
2 | TES | 0.9945 |
3 | DHT | 0.9904 |
4 | 5SD | 0.9904 |
5 | AND | 0.9896 |
6 | AOX | 0.9865 |
7 | AON | 0.9846 |
8 | AOI | 0.9839 |
9 | ANO | 0.9839 |
10 | NQ8 | 0.9806 |
11 | AOM | 0.9798 |
12 | 6VW | 0.9640 |
13 | BDT | 0.9564 |
14 | ESR | 0.9479 |
15 | STR | 0.9467 |
16 | R18 | 0.9440 |
17 | PLO | 0.9400 |
18 | 17M | 0.9337 |
19 | NDR | 0.9306 |
20 | EQU | 0.9270 |
21 | 1CA | 0.9255 |
22 | EST | 0.9225 |
23 | CI2 | 0.9189 |
24 | NOG | 0.9114 |
25 | J3Z | 0.9081 |
26 | 17H | 0.9062 |
27 | C0R | 0.9009 |
28 | CX6 | 0.8934 |
29 | PDN | 0.8929 |
30 | HCY | 0.8918 |
31 | SDN | 0.8895 |
32 | AS4 | 0.8893 |
33 | CUE | 0.8887 |
34 | 1DR | 0.8885 |
35 | XYP XYP | 0.8873 |
36 | 18E | 0.8864 |
37 | PIQ | 0.8847 |
38 | X2M | 0.8824 |
39 | AP6 | 0.8822 |
40 | ESZ | 0.8821 |
41 | 8SK | 0.8820 |
42 | E6Q | 0.8819 |
43 | 39Z | 0.8787 |
44 | WLH | 0.8779 |
45 | 3WF | 0.8770 |
46 | ZK5 | 0.8769 |
47 | IXM | 0.8764 |
48 | H4B | 0.8760 |
49 | 0FR | 0.8759 |
50 | 3G6 | 0.8758 |
51 | TUA | 0.8746 |
52 | PRL | 0.8739 |
53 | 1V4 | 0.8733 |
54 | ADL | 0.8729 |
55 | GEN | 0.8727 |
56 | TUV | 0.8715 |
57 | YZ9 | 0.8715 |
58 | DX2 | 0.8713 |
59 | K7H | 0.8712 |
60 | Z94 | 0.8701 |
61 | 1FL | 0.8691 |
62 | DEX | 0.8689 |
63 | XYS XYP | 0.8689 |
64 | 0UL | 0.8688 |
65 | 272 | 0.8685 |
66 | M3F | 0.8678 |
67 | ZSP | 0.8676 |
68 | VUP | 0.8669 |
69 | XYS XYS | 0.8666 |
70 | 4CN | 0.8647 |
71 | 397 | 0.8637 |
72 | HNT | 0.8635 |
73 | EES | 0.8634 |
74 | HH6 | 0.8633 |
75 | 2WU | 0.8632 |
76 | WV7 | 0.8621 |
77 | 1N7 | 0.8617 |
78 | CHQ | 0.8615 |
79 | II4 | 0.8609 |
80 | S98 | 0.8608 |
81 | Z21 | 0.8603 |
82 | D9Z | 0.8601 |
83 | 801 | 0.8581 |
84 | BRY | 0.8578 |
85 | 2PK | 0.8565 |
86 | 2V4 | 0.8563 |
87 | FT2 | 0.8563 |
88 | JOB | 0.8555 |
89 | YE6 | 0.8551 |
90 | V13 | 0.8550 |
91 | A73 | 0.8543 |
92 | 20D | 0.8529 |
93 | 5XL | 0.8522 |
94 | 4ZF | 0.8518 |
This union binding pocket(no: 1) in the query (biounit: 1vyp.bio1) has 27 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3B0P | FMN | 4.28571 |
2 | 3B0P | FMN | 4.28571 |
This union binding pocket(no: 2) in the query (biounit: 1vyp.bio1) has 26 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3B0P | FMN | 4.28571 |
2 | 3B0P | FMN | 4.28571 |