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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 | 1LCA | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
2 | 1VZC | - | UFP | C9 H12 F N2 O8 P | C1[C@@H]([.... |
3 | 1LCB | - | TMP | C10 H15 N2 O8 P | CC1=CN(C(=.... |
4 | 1BO7 | - | U | C9 H13 N2 O9 P | C1=CN(C(=O.... |
5 | 2G8A | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
6 | 1JMI | Kd = 0.87 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
7 | 1VZE | - | CB3 | C24 H23 N5 O6 | C#CCN(Cc1c.... |
8 | 1BO8 | - | U | C9 H13 N2 O9 P | C1=CN(C(=O.... |
9 | 1BPJ | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
10 | 1VZA | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
11 | 1NJE | Kd = 160 uM | DCM | C9 H14 N3 O7 P | C1[C@@H]([.... |
12 | 1JMH | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
13 | 1TSL | Ki = 0.7 uM | A15 | C24 H14 Cl2 O4 | c1cc2cccc3.... |
14 | 2G86 | Kd = 0.44 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
15 | 1VZD | - | UFP | C9 H12 F N2 O8 P | C1[C@@H]([.... |
16 | 1NJD | Kd = 2.7 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
17 | 1BP6 | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
18 | 1TVV | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
19 | 1TVU | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
20 | 1NJC | Kd = 2.8 uM | DCM | C9 H14 N3 O7 P | C1[C@@H]([.... |
21 | 1LCE | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
22 | 1TSY | Kd = 11 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
23 | 1BP0 | Kd = 4 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
24 | 1NJA | Kd = 0.49 uM | DCM | C9 H14 N3 O7 P | C1[C@@H]([.... |
25 | 1VZB | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
26 | 2G89 | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
27 | 1TSX | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
28 | 1JMF | Kd = 1.7 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
29 | 1JMG | Kd = 0.85 uM | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
30 | 1TVW | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
31 | 2G8D | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
32 | 6QYA | - | UMP | C9 H13 N2 O8 P | C1[C@@H]([.... |
33 | 5J7W | Ki = 13 uM | MTX | C20 H22 N8 O5 | CN(Cc1cnc2.... |
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 | DCM | 1 | 1 |
2 | DC | 1 | 1 |
3 | YYY | 0.80597 | 0.985714 |
4 | DCP | 0.760563 | 0.985714 |
5 | 0KX | 0.75 | 0.958333 |
6 | DCP MG | 0.702703 | 0.957143 |
7 | DCZ | 0.693548 | 0.833333 |
8 | LDC | 0.693548 | 0.833333 |
9 | 5CM | 0.608108 | 0.958333 |
10 | DU | 0.561644 | 0.928571 |
11 | UMP | 0.561644 | 0.928571 |
12 | C5P | 0.540541 | 0.902778 |
13 | CAR | 0.540541 | 0.902778 |
14 | DOC | 0.540541 | 0.971429 |
15 | C | 0.540541 | 0.902778 |
16 | DDN | 0.527027 | 0.928571 |
17 | BRU | 0.506494 | 0.866667 |
18 | TMP | 0.506494 | 0.890411 |
19 | UFP | 0.493506 | 0.866667 |
20 | 5HU | 0.487179 | 0.878378 |
21 | 5IU | 0.481013 | 0.866667 |
22 | CPA | 0.480769 | 0.860759 |
23 | BVP | 0.464286 | 0.878378 |
24 | CDP | 0.463415 | 0.890411 |
25 | DCT | 0.458824 | 0.957747 |
26 | DUD | 0.451219 | 0.915493 |
27 | CGP | 0.449541 | 0.851852 |
28 | C3P | 0.448718 | 0.888889 |
29 | C2P | 0.448718 | 0.902778 |
30 | CTP | 0.447059 | 0.890411 |
31 | HF4 | 0.447059 | 0.890411 |
32 | GCQ | 0.44186 | 0.878378 |
33 | 8OG | 0.44186 | 0.873418 |
34 | LTT | 0.438356 | 0.780822 |
35 | 2TM | 0.436782 | 0.905405 |
36 | UC5 | 0.433735 | 0.902778 |
37 | 3TC | 0.432432 | 0.77027 |
38 | DUT | 0.430233 | 0.915493 |
39 | GTF | 0.426966 | 0.878378 |
40 | 0RC | 0.426966 | 0.868421 |
41 | 7XL | 0.426966 | 0.866667 |
42 | DUP | 0.425287 | 0.890411 |
43 | CTN | 0.424658 | 0.756757 |
44 | AR3 | 0.424658 | 0.756757 |
45 | DUN | 0.423529 | 0.890411 |
46 | UMC | 0.4125 | 0.875 |
47 | CXY | 0.412371 | 0.866667 |
48 | CDP MG | 0.411765 | 0.863014 |
49 | GEO | 0.407895 | 0.76 |
50 | QBT | 0.407407 | 0.863014 |
51 | TYD | 0.406977 | 0.878378 |
52 | I5A | 0.4 | 0.743243 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | U | 0.9889 |
2 | U5P | 0.9664 |
3 | UP6 | 0.9650 |
4 | FDM | 0.9588 |
5 | BMP | 0.9547 |
6 | CH | 0.9529 |
7 | DUS | 0.9516 |
8 | FN5 | 0.9509 |
9 | H2U | 0.9494 |
10 | NYM | 0.9487 |
11 | 9L3 | 0.9462 |
12 | PSU | 0.9442 |
13 | D4M | 0.9409 |
14 | NUP | 0.9406 |
15 | BMQ | 0.9397 |
16 | 16B | 0.9394 |
17 | TKW | 0.9362 |
18 | 5BU | 0.9355 |
19 | 5FU | 0.9355 |
20 | D5M | 0.9339 |
21 | DA | 0.9338 |
22 | U4S | 0.9295 |
23 | DI | 0.9284 |
24 | U6M | 0.9284 |
25 | AMP | 0.9270 |
26 | AMZ | 0.9270 |
27 | PFU | 0.9261 |
28 | 2DT | 0.9256 |
29 | IMP | 0.9250 |
30 | AIR | 0.9239 |
31 | FNU | 0.9238 |
32 | S5P | 0.9235 |
33 | C2R | 0.9233 |
34 | U2S | 0.9193 |
35 | LMS | 0.9186 |
36 | 5HM | 0.9167 |
37 | QTJ | 0.9157 |
38 | AS | 0.9151 |
39 | T3S | 0.9150 |
40 | 6CN | 0.9141 |
41 | U1S | 0.9108 |
42 | U3S | 0.9108 |
43 | 8BR | 0.9086 |
44 | 6MA | 0.9082 |
45 | GAR | 0.9077 |
46 | FMP | 0.9050 |
47 | IRP | 0.9030 |
48 | DGP | 0.9027 |
49 | DG | 0.9027 |
50 | 6MZ | 0.9015 |
51 | CNU | 0.8998 |
52 | 5QT | 0.8991 |
53 | 5GP | 0.8989 |
54 | EO7 | 0.8985 |
55 | AZU | 0.8962 |
56 | NMN | 0.8961 |
57 | NCN | 0.8960 |
58 | ATM | 0.8938 |
59 | CMP | 0.8935 |
60 | FT1 | 0.8934 |
61 | G | 0.8923 |
62 | IRN | 0.8918 |
63 | 6SY | 0.8916 |
64 | IGP | 0.8914 |
65 | 2GE | 0.8904 |
66 | FT2 | 0.8888 |
67 | 71V | 0.8888 |
68 | VKE | 0.8878 |
69 | 8OP | 0.8873 |
70 | 3RC | 0.8873 |
71 | XMP | 0.8869 |
72 | PZB | 0.8834 |
73 | 6PG | 0.8833 |
74 | DRM | 0.8822 |
75 | NEC | 0.8822 |
76 | N5O | 0.8815 |
77 | CC7 | 0.8803 |
78 | 43J | 0.8799 |
79 | TXS | 0.8795 |
80 | RP1 | 0.8781 |
81 | QTV | 0.8773 |
82 | QTK | 0.8769 |
83 | IMU | 0.8758 |
84 | VIB | 0.8751 |
85 | SP1 | 0.8748 |
86 | FB4 | 0.8747 |
87 | 6AU | 0.8746 |
88 | 9RK | 0.8744 |
89 | FAI | 0.8743 |
90 | OMP | 0.8741 |
91 | JW5 | 0.8738 |
92 | MTM | 0.8727 |
93 | HDU | 0.8725 |
94 | UDP | 0.8724 |
95 | 27M | 0.8718 |
96 | MTE | 0.8714 |
97 | 1CE | 0.8709 |
98 | MTA | 0.8708 |
99 | 2T4 | 0.8699 |
100 | O7E | 0.8696 |
101 | IWH | 0.8693 |
102 | MTH | 0.8689 |
103 | TCL | 0.8685 |
104 | FT3 | 0.8684 |
105 | 15I | 0.8678 |
106 | 9XZ | 0.8677 |
107 | 43F | 0.8669 |
108 | URI | 0.8668 |
109 | 9MK | 0.8665 |
110 | DUR | 0.8658 |
111 | 8GM | 0.8646 |
112 | 4X2 | 0.8631 |
113 | S0J | 0.8622 |
114 | W1G | 0.8602 |
115 | I22 | 0.8601 |
116 | SIJ | 0.8599 |
117 | FX5 | 0.8595 |
118 | FBP | 0.8593 |
119 | 2OM | 0.8593 |
120 | EP4 | 0.8589 |
121 | 43G | 0.8576 |
122 | 22T | 0.8571 |
123 | KU1 | 0.8569 |
124 | THM | 0.8551 |
125 | DZJ | 0.8551 |
126 | L02 | 0.8546 |
127 | S45 | 0.8543 |
128 | AFP | 0.8533 |
129 | URD | 0.8523 |
This union binding pocket(no: 1) in the query (biounit: 2g86.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 2g86.bio1) has 49 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |