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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 29 families. | |||||
1 | 4E28 | Ki = 1.3 uM | 0MZ | C19 H15 F3 N4 O3 S | c1ccc(c(c1.... |
2 | 6QXG | Ki = 1.1 nM | UFP | C9 H12 F N2 O8 P | C1[C@@H]([.... |
3 | 6QXH | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
4 | 5H39 | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
5 | 5H3A | - | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
6 | 1F28 | Ki = 16 nM | F89 | C27 H24 N4 O6 | CC1=Nc2ccc.... |
7 | 6PF6 | - | OEJ | C22 H17 N5 O6 | c1cc(ccc1C.... |
8 | 5X66 | Kd = 1.19 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
9 | 1I00 | Ki = 0.46 uM | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
10 | 1HVY | - | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
11 | 6PF3 | - | OE7 | C21 H16 Cl N5 O4 | c1cc(ccc1C.... |
12 | 6PF5 | - | OED | C23 H21 N5 O5 | COc1ccc(c(.... |
13 | 5X67 | Kd = 1.19 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
14 | 5X5D | Kd = 1.19 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
15 | 2AAZ | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 4E28 | Ki = 1.3 uM | 0MZ | C19 H15 F3 N4 O3 S | c1ccc(c(c1.... |
2 | 6QXG | Ki = 1.1 nM | UFP | C9 H12 F N2 O8 P | C1[C@@H]([.... |
3 | 6QXH | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
4 | 1LCA | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
5 | 1VZC | - | UFP | C9 H12 F N2 O8 P | C1[C@@H]([.... |
6 | 1LCB | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
7 | 1BO7 | - | U | C9 H13 N2 O9 P | C1=CN(C(=O.... |
8 | 2G8A | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
9 | 1JMI | Kd = 0.87 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
10 | 1VZE | - | CB3 | C24 H23 N5 O6 | C#CCN(Cc1c.... |
11 | 1BO8 | - | U | C9 H13 N2 O9 P | C1=CN(C(=O.... |
12 | 1BPJ | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
13 | 1VZA | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
14 | 1NJE | Kd = 160 uM | DCM | C9 H14 N3 O7 P | C1[C@@H]([.... |
15 | 1JMH | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
16 | 1TSL | Ki = 0.7 uM | A15 | C24 H14 Cl2 O4 | c1cc2cccc3.... |
17 | 2G86 | Kd = 0.44 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
18 | 1VZD | - | UFP | C9 H12 F N2 O8 P | C1[C@@H]([.... |
19 | 1NJD | Kd = 2.7 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
20 | 1BP6 | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
21 | 1TVV | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
22 | 1TVU | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
23 | 1NJC | Kd = 2.8 uM | DCM | C9 H14 N3 O7 P | C1[C@@H]([.... |
24 | 1LCE | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
25 | 1TSY | Kd = 11 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
26 | 1BP0 | Kd = 4 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
27 | 1NJA | Kd = 0.49 uM | DCM | C9 H14 N3 O7 P | C1[C@@H]([.... |
28 | 1VZB | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
29 | 2G89 | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
30 | 1TSX | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
31 | 1JMF | Kd = 1.7 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
32 | 1JMG | Kd = 0.85 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
33 | 1TVW | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
34 | 2G8D | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
35 | 1BJG | - | TMF | C20 H21 N7 O6 | c1cc(ccc1C.... |
36 | 2VET | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
37 | 2FTO | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
38 | 1TYS | Kd = 3.27 uM | DHF | C19 H21 N7 O6 | c1cc(ccc1C.... |
39 | 2BBQ | - | PFG | C39 H44 N8 O15 | C#CC[N@](C.... |
40 | 1BID | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
41 | 4LRR | Ki = 6 uM | CF9 | C18 H9 N O6 | c1cc2c(ccc.... |
42 | 1AOB | - | DDU | C9 H12 N2 O4 | C[C@@H]1[C.... |
43 | 1F4E | Ki = 1.1 mM | TPR | C12 H15 N O4 S | Cc1ccc(cc1.... |
44 | 1BDU | - | DUR | C9 H12 N2 O5 | C1[C@@H]([.... |
45 | 1TRG | - | CB3 | C24 H23 N5 O6 | C#CCN(Cc1c.... |
46 | 2TSC | - | CB3 | C24 H23 N5 O6 | C#CCN(Cc1c.... |
47 | 2KCE | Ki = 0.67 uM | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
48 | 5H39 | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
49 | 5H3A | - | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
50 | 1F28 | Ki = 16 nM | F89 | C27 H24 N4 O6 | CC1=Nc2ccc.... |
51 | 6PF6 | - | OEJ | C22 H17 N5 O6 | c1cc(ccc1C.... |
52 | 5X66 | Kd = 1.19 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
53 | 1I00 | Ki = 0.46 uM | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
54 | 1HVY | - | D16 | C21 H22 N4 O6 S | CC1=NC(=O).... |
55 | 6PF3 | - | OE7 | C21 H16 Cl N5 O4 | c1cc(ccc1C.... |
56 | 6PF5 | - | OED | C23 H21 N5 O5 | COc1ccc(c(.... |
57 | 5X67 | Kd = 1.19 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
58 | 5X5D | Kd = 1.19 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
59 | 2AAZ | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
60 | 6QYA | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
61 | 5J7W | Ki = 13 uM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | UFP | 1 | 1 |
2 | BRU | 0.716418 | 0.972222 |
3 | TMP | 0.716418 | 0.917808 |
4 | 5HU | 0.716418 | 0.905405 |
5 | 5IU | 0.705882 | 0.972222 |
6 | BVP | 0.648649 | 0.931507 |
7 | TYD | 0.6 | 0.905405 |
8 | UMP | 0.591549 | 0.929577 |
9 | DU | 0.591549 | 0.929577 |
10 | TTP | 0.56962 | 0.905405 |
11 | 5FU | 0.555556 | 0.917808 |
12 | DDN | 0.555556 | 0.929577 |
13 | TBD | 0.506173 | 0.87013 |
14 | TTP MG | 0.506024 | 0.878378 |
15 | DAU | 0.5 | 0.846154 |
16 | TLO | 0.494382 | 0.857143 |
17 | 5CM | 0.493671 | 0.857143 |
18 | DUD | 0.493671 | 0.916667 |
19 | DCM | 0.493506 | 0.866667 |
20 | DC | 0.493506 | 0.866667 |
21 | TDX | 0.48913 | 0.857143 |
22 | TRH | 0.48913 | 0.846154 |
23 | 18T | 0.48913 | 0.846154 |
24 | 1JB | 0.48913 | 0.846154 |
25 | 9RC | 0.488889 | 0.776471 |
26 | FDM | 0.487179 | 0.958904 |
27 | UMC | 0.473684 | 0.876712 |
28 | 3R2 | 0.473118 | 0.835443 |
29 | DUT | 0.46988 | 0.916667 |
30 | 0FX | 0.46875 | 0.825 |
31 | NYM | 0.468354 | 0.893333 |
32 | QBT | 0.467532 | 0.864865 |
33 | THM | 0.464789 | 0.786667 |
34 | LLT | 0.464789 | 0.786667 |
35 | 3YN | 0.463158 | 0.846154 |
36 | T3F | 0.463158 | 0.825 |
37 | T3Q | 0.463158 | 0.825 |
38 | DWN | 0.463158 | 0.825 |
39 | THP | 0.4625 | 0.90411 |
40 | T46 | 0.458333 | 0.846154 |
41 | ID2 | 0.458333 | 0.837838 |
42 | 0N2 | 0.458333 | 0.814815 |
43 | UC5 | 0.45679 | 0.90411 |
44 | AKM | 0.454545 | 0.807229 |
45 | MMF | 0.453608 | 0.825 |
46 | ATM | 0.452381 | 0.835443 |
47 | 0DN | 0.452055 | 0.821918 |
48 | 4TG | 0.45 | 0.835443 |
49 | DUP | 0.447059 | 0.891892 |
50 | DUN | 0.445783 | 0.891892 |
51 | QDM | 0.444444 | 0.814815 |
52 | 1YF | 0.44 | 0.835443 |
53 | JHZ | 0.44 | 0.804878 |
54 | FNF | 0.44 | 0.835443 |
55 | 5UD | 0.430556 | 0.786667 |
56 | 8OG | 0.430233 | 0.807229 |
57 | BVD | 0.428571 | 0.8 |
58 | UMP AF3 PO4 | 0.420455 | 0.893333 |
59 | T5A | 0.418182 | 0.767442 |
60 | DUT MG | 0.413793 | 0.888889 |
61 | GPK | 0.413333 | 0.75 |
62 | YYY | 0.411765 | 0.855263 |
63 | 3DR DT DT DT DT DT | 0.407767 | 0.844156 |
64 | FUH | 0.407407 | 0.825 |
65 | QUH | 0.407407 | 0.825 |
66 | 5BU | 0.407407 | 0.891892 |
67 | T3P | 0.405063 | 0.878378 |
68 | F6G | 0.404494 | 0.820513 |
69 | DK4 | 0.402597 | 0.746667 |
70 | 6U4 | 0.4 | 0.814815 |
71 | ATY | 0.4 | 0.857143 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | DUS | 0.9760 |
2 | U | 0.9712 |
3 | TKW | 0.9648 |
4 | CAR | 0.9564 |
5 | U5P | 0.9556 |
6 | 9L3 | 0.9531 |
7 | H2U | 0.9527 |
8 | D4M | 0.9526 |
9 | 2DT | 0.9526 |
10 | C | 0.9516 |
11 | UP6 | 0.9515 |
12 | D5M | 0.9510 |
13 | DA | 0.9510 |
14 | DI | 0.9509 |
15 | C5P | 0.9506 |
16 | FN5 | 0.9506 |
17 | CH | 0.9506 |
18 | AMP | 0.9484 |
19 | PSU | 0.9474 |
20 | IMP | 0.9440 |
21 | CNU | 0.9440 |
22 | 5HM | 0.9434 |
23 | BMP | 0.9416 |
24 | FNU | 0.9411 |
25 | DOC | 0.9401 |
26 | 16B | 0.9379 |
27 | T3S | 0.9340 |
28 | FMP | 0.9340 |
29 | NUP | 0.9329 |
30 | DG | 0.9327 |
31 | DGP | 0.9327 |
32 | 6MA | 0.9324 |
33 | 8OP | 0.9314 |
34 | 5GP | 0.9262 |
35 | BMQ | 0.9250 |
36 | 8BR | 0.9228 |
37 | U6M | 0.9214 |
38 | G | 0.9213 |
39 | PFU | 0.9207 |
40 | XMP | 0.9195 |
41 | 71V | 0.9157 |
42 | NCN | 0.9146 |
43 | IRP | 0.9134 |
44 | S5P | 0.9128 |
45 | NIA | 0.9110 |
46 | NMN | 0.9107 |
47 | ABM | 0.9095 |
48 | 7D5 | 0.9094 |
49 | 45A | 0.9090 |
50 | SRA | 0.9087 |
51 | AMZ | 0.9084 |
52 | 6CN | 0.9071 |
53 | RVP | 0.9062 |
54 | CMP | 0.9061 |
55 | U4S | 0.9056 |
56 | C2R | 0.9042 |
57 | 8GM | 0.9029 |
58 | IMU | 0.9028 |
59 | PCG | 0.9000 |
60 | RBZ | 0.8996 |
61 | TXS | 0.8958 |
62 | 4BH | 0.8954 |
63 | AS | 0.8944 |
64 | Z8B | 0.8938 |
65 | SP1 | 0.8933 |
66 | RP1 | 0.8933 |
67 | OMP | 0.8932 |
68 | JW5 | 0.8932 |
69 | 93A | 0.8922 |
70 | A3N | 0.8921 |
71 | N5O | 0.8920 |
72 | 35G | 0.8917 |
73 | AIR | 0.8903 |
74 | SSI | 0.8893 |
75 | MTE | 0.8892 |
76 | 6AU | 0.8884 |
77 | MZP | 0.8871 |
78 | 75G | 0.8870 |
79 | MTA | 0.8862 |
80 | 5QT | 0.8844 |
81 | 2GE | 0.8842 |
82 | NEC | 0.8829 |
83 | 6OG | 0.8817 |
84 | 6J7 | 0.8783 |
85 | JFX | 0.8762 |
86 | MTM | 0.8755 |
87 | MTI | 0.8750 |
88 | 6U5 | 0.8737 |
89 | QTJ | 0.8731 |
90 | MTH | 0.8729 |
91 | 3F5 | 0.8712 |
92 | 9X0 | 0.8709 |
93 | IGP | 0.8697 |
94 | PZB | 0.8694 |
95 | 6SW | 0.8686 |
96 | 4X2 | 0.8650 |
97 | OE2 | 0.8642 |
98 | KMG | 0.8626 |
99 | IRN | 0.8621 |
100 | SNP | 0.8620 |
101 | 9RK | 0.8612 |
102 | 1CE | 0.8608 |
103 | 43G | 0.8603 |
104 | 5BT | 0.8598 |
105 | SU1 | 0.8588 |
106 | FX5 | 0.8586 |
107 | QNI | 0.8557 |
108 | FT1 | 0.8530 |
This union binding pocket(no: 1) in the query (biounit: 6qxg.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6qxg.bio1) has 15 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1B5E | DCM | 32.5203 |
2 | 1B5E | DCM | 32.5203 |
This union binding pocket(no: 3) in the query (biounit: 6qxg.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 6qxg.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |