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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 1 families. | |||||
1 | 5LBY | - | 6T2 | C26 H29 N5 O2 | CC1(COC1)C.... |
2 | 2QX9 | Kd = 0.7 uM | ML2 | C13 H15 I N2 O2 | CC(=O)NCCc.... |
3 | 3OWX | ic50 = 17600 nM | XRA | C19 H21 N5 O4 | COc1cc2c(c.... |
4 | 3TE7 | ic50 = 59 nM | TE7 | C19 H20 N4 O2 | CN(C)CCNc1.... |
5 | 4U7F | - | K25 | C9 H7 Br4 N3 | CN(C)c1[nH.... |
6 | 3TEM | ic50 = 14 nM | 6A1 | C19 H25 N4 O3 | C[N+](C)(C.... |
7 | 1SG0 | Kd = 35 nM | STL | C14 H12 O3 | c1cc(ccc1C.... |
8 | 1XI2 | ic50 < 1 uM | CB1 | C9 H8 N4 O5 | c1c(c(cc(c.... |
9 | 3O73 | Kd = 19 uM | O73 | C21 H24 N4 O5 | Cc1c(c2c(n.... |
10 | 3UXH | ic50 = 0.061 nM | UXH | C12 H10 Cl N5 O2 | CN1c2c3c(c.... |
11 | 4ZVM | Kd = 274 nM | DM2 | C27 H29 N O11 | C[C@H]1[C@.... |
12 | 3GAM | ic50 = 4.1 uM | MXX | C13 H15 N O3 | CC1=CC(=O).... |
13 | 1QR2 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
14 | 5LBW | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
15 | 3G5M | ic50 = 54.1 uM | XM5 | C12 H11 N O4 | CN1c2c(ccc.... |
16 | 3UXE | ic50 = 0.0041 uM | 465 | C13 H10 Cl N5 O2 | CN1c2c3c(c.... |
17 | 4ZVN | Kd = 0.36 nM | AO | C17 H20 N3 | CN(C)c1ccc.... |
18 | 4GQI | ic50 = 20.7 uM | M49 | C14 H17 N3 O3 | CC(=O)NCC[.... |
19 | 2QWX | Kd = 1.4 uM | ML1 | C13 H16 N2 O2 | CC(=O)NCCc.... |
20 | 2QX4 | Kd = 1.4 uM | ML1 | C13 H16 N2 O2 | CC(=O)NCCc.... |
21 | 4U7H | Kd = 36.4 nM | K25 | C9 H7 Br4 N3 | CN(C)c1[nH.... |
22 | 2QR2 | - | VK3 | C11 H8 O2 | CC1=CC(=O).... |
23 | 2BZS | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
24 | 3OX1 | ic50 = 7100 nM | 695 | C15 H18 N2 O3 S | CC(=O)NCCc.... |
25 | 2QX8 | Kd = 0.7 uM | ML2 | C13 H15 I N2 O2 | CC(=O)NCCc.... |
26 | 3FW1 | ic50 = 80 nM | STI | C29 H31 N7 O | Cc1ccc(cc1.... |
27 | 4ZVK | - | ET | C21 H20 N3 | CC[n+]1c2c.... |
28 | 3OWH | ic50 = 1900 nM | 52X | C14 H16 I N3 O3 | CC(=O)NCCc.... |
29 | 4ZVL | Kd = 29.4 nM | AO | C17 H20 N3 | CN(C)c1ccc.... |
30 | 5LBZ | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
31 | 3OX3 | ic50 = 11 nM | 4X4 | C21 H18 N4 O3 | COc1ccc2c(.... |
32 | 2QX6 | Kd = 1.4 uM | ML1 | C13 H16 N2 O2 | CC(=O)NCCc.... |
33 | 4U7G | Kd = 18.1 nM | K17 | C7 H2 Br4 N2 | c1[nH]c2c(.... |
34 | 1ZX1 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
35 | 4GR9 | ic50 = 7 uM | 372 | C13 H13 N3 O2 | CC(=O)Nc1c.... |
36 | 3OX2 | ic50 = 704 nM | 79X | C17 H13 N O4 | COc1cc-2c(.... |
37 | 3OVM | ic50 = 37100 nM | MZC | C14 H17 N3 O3 | CC(=O)NCCc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 5LBY | - | 6T2 | C26 H29 N5 O2 | CC1(COC1)C.... |
2 | 2QX9 | Kd = 0.7 uM | ML2 | C13 H15 I N2 O2 | CC(=O)NCCc.... |
3 | 3OWX | ic50 = 17600 nM | XRA | C19 H21 N5 O4 | COc1cc2c(c.... |
4 | 3TE7 | ic50 = 59 nM | TE7 | C19 H20 N4 O2 | CN(C)CCNc1.... |
5 | 4U7F | - | K25 | C9 H7 Br4 N3 | CN(C)c1[nH.... |
6 | 3TEM | ic50 = 14 nM | 6A1 | C19 H25 N4 O3 | C[N+](C)(C.... |
7 | 1SG0 | Kd = 35 nM | STL | C14 H12 O3 | c1cc(ccc1C.... |
8 | 1XI2 | ic50 < 1 uM | CB1 | C9 H8 N4 O5 | c1c(c(cc(c.... |
9 | 3O73 | Kd = 19 uM | O73 | C21 H24 N4 O5 | Cc1c(c2c(n.... |
10 | 3UXH | ic50 = 0.061 nM | UXH | C12 H10 Cl N5 O2 | CN1c2c3c(c.... |
11 | 4ZVM | Kd = 274 nM | DM2 | C27 H29 N O11 | C[C@H]1[C@.... |
12 | 3GAM | ic50 = 4.1 uM | MXX | C13 H15 N O3 | CC1=CC(=O).... |
13 | 1QR2 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
14 | 5LBW | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
15 | 3G5M | ic50 = 54.1 uM | XM5 | C12 H11 N O4 | CN1c2c(ccc.... |
16 | 3UXE | ic50 = 0.0041 uM | 465 | C13 H10 Cl N5 O2 | CN1c2c3c(c.... |
17 | 4ZVN | Kd = 0.36 nM | AO | C17 H20 N3 | CN(C)c1ccc.... |
18 | 4GQI | ic50 = 20.7 uM | M49 | C14 H17 N3 O3 | CC(=O)NCC[.... |
19 | 2QWX | Kd = 1.4 uM | ML1 | C13 H16 N2 O2 | CC(=O)NCCc.... |
20 | 2QX4 | Kd = 1.4 uM | ML1 | C13 H16 N2 O2 | CC(=O)NCCc.... |
21 | 4U7H | Kd = 36.4 nM | K25 | C9 H7 Br4 N3 | CN(C)c1[nH.... |
22 | 2QR2 | - | VK3 | C11 H8 O2 | CC1=CC(=O).... |
23 | 2BZS | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
24 | 3OX1 | ic50 = 7100 nM | 695 | C15 H18 N2 O3 S | CC(=O)NCCc.... |
25 | 2QX8 | Kd = 0.7 uM | ML2 | C13 H15 I N2 O2 | CC(=O)NCCc.... |
26 | 3FW1 | ic50 = 80 nM | STI | C29 H31 N7 O | Cc1ccc(cc1.... |
27 | 4ZVK | - | ET | C21 H20 N3 | CC[n+]1c2c.... |
28 | 3OWH | ic50 = 1900 nM | 52X | C14 H16 I N3 O3 | CC(=O)NCCc.... |
29 | 4ZVL | Kd = 29.4 nM | AO | C17 H20 N3 | CN(C)c1ccc.... |
30 | 5LBZ | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
31 | 3OX3 | ic50 = 11 nM | 4X4 | C21 H18 N4 O3 | COc1ccc2c(.... |
32 | 2QX6 | Kd = 1.4 uM | ML1 | C13 H16 N2 O2 | CC(=O)NCCc.... |
33 | 4U7G | Kd = 18.1 nM | K17 | C7 H2 Br4 N2 | c1[nH]c2c(.... |
34 | 1ZX1 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
35 | 4GR9 | ic50 = 7 uM | 372 | C13 H13 N3 O2 | CC(=O)Nc1c.... |
36 | 3OX2 | ic50 = 704 nM | 79X | C17 H13 N O4 | COc1cc-2c(.... |
37 | 3OVM | ic50 = 37100 nM | MZC | C14 H17 N3 O3 | CC(=O)NCCc.... |
38 | 1QBG | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
39 | 1KBO | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
40 | 3JSX | ic50 = 7.7 nM | CC2 | C22 H18 O3 | Cc1cc2c(cc.... |
41 | 1KBQ | Ki = 0.45 uM | 936 | C18 H16 N2 O6 | Cc1c(c2c(n.... |
42 | 1H66 | - | RH1 | C12 H14 N2 O3 | CC1=C(C(=O.... |
43 | 4CET | Kd = 428 nM | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
44 | 6LLC | - | EHL | C14 H10 N4 O4 S | Cc1c(c(no1.... |
45 | 1H69 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
46 | 1D4A | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
47 | 1GG5 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
48 | 5EA2 | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
49 | 5A4K | Kd = 155 nM | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
50 | 1DXO | - | FAD | C27 H33 N9 O15 P2 | Cc1cc2c(cc.... |
51 | 1QRD | - | DQN | C10 H12 O2 | CC1=C(C(=O.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 372 | 1 | 1 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | FAS | 1 | 1 |
2 | FAD | 1 | 1 |
3 | FAY | 0.859259 | 0.9875 |
4 | RFL | 0.852941 | 0.963855 |
5 | UBG | 0.845588 | 0.987654 |
6 | 6FA | 0.794118 | 0.987654 |
7 | FAE | 0.751773 | 0.987654 |
8 | SFD | 0.651007 | 0.860215 |
9 | FDA | 0.641892 | 0.906977 |
10 | FNK | 0.602564 | 0.876405 |
11 | JNT | 0.598425 | 0.876543 |
12 | FAJ | 0.57485 | 0.97561 |
13 | 62F | 0.572327 | 0.939024 |
14 | F2N | 0.566265 | 0.886364 |
15 | FMN | 0.543307 | 0.876543 |
16 | FA9 | 0.526316 | 0.939759 |
17 | 6YU | 0.516304 | 0.860215 |
18 | CNV FAD | 0.511905 | 0.908046 |
19 | P6G FDA | 0.511628 | 0.908046 |
20 | FAD NBT | 0.508876 | 0.83871 |
21 | A2D | 0.504065 | 0.875 |
22 | DAL FAD PER | 0.491429 | 0.836957 |
23 | P5F | 0.491329 | 0.941176 |
24 | FAD CNX | 0.488506 | 0.8125 |
25 | APR | 0.488372 | 0.851852 |
26 | AR6 | 0.488372 | 0.851852 |
27 | FAD T2C | 0.485876 | 0.819149 |
28 | AGS | 0.484615 | 0.811765 |
29 | M33 | 0.484375 | 0.864198 |
30 | BA3 | 0.484127 | 0.875 |
31 | ATP | 0.48062 | 0.851852 |
32 | HEJ | 0.48062 | 0.851852 |
33 | B4P | 0.480315 | 0.875 |
34 | ADP | 0.480315 | 0.851852 |
35 | AP5 | 0.480315 | 0.875 |
36 | ANP | 0.477273 | 0.831325 |
37 | 5FA | 0.476923 | 0.851852 |
38 | AQP | 0.476923 | 0.851852 |
39 | 48N | 0.469388 | 0.902439 |
40 | OAD | 0.467626 | 0.876543 |
41 | 9X8 | 0.467626 | 0.833333 |
42 | FAD NBA | 0.467033 | 0.793814 |
43 | GTA | 0.465753 | 0.892857 |
44 | AT4 | 0.465116 | 0.821429 |
45 | AN2 | 0.465116 | 0.841463 |
46 | HQG | 0.463235 | 0.841463 |
47 | AD9 | 0.462121 | 0.831325 |
48 | 3OD | 0.460993 | 0.876543 |
49 | RBF | 0.460938 | 0.790123 |
50 | FB0 | 0.460606 | 0.835165 |
51 | 139 | 0.460526 | 0.858824 |
52 | AP0 | 0.46 | 0.835294 |
53 | A22 | 0.459854 | 0.864198 |
54 | ACP | 0.458015 | 0.853659 |
55 | 8QN | 0.456522 | 0.864198 |
56 | PRX | 0.454545 | 0.831325 |
57 | A3R | 0.453237 | 0.86747 |
58 | A1R | 0.453237 | 0.86747 |
59 | G3A | 0.452055 | 0.902439 |
60 | T5A | 0.45098 | 0.872093 |
61 | G5P | 0.44898 | 0.902439 |
62 | ATF | 0.448529 | 0.821429 |
63 | 50T | 0.44697 | 0.819277 |
64 | OZV | 0.446043 | 0.851852 |
65 | 6YZ | 0.445255 | 0.853659 |
66 | ACQ | 0.444444 | 0.853659 |
67 | ADQ | 0.442857 | 0.853659 |
68 | PAJ | 0.442857 | 0.847059 |
69 | KMQ | 0.441379 | 0.843373 |
70 | 8LE | 0.441176 | 0.855422 |
71 | 5AL | 0.441176 | 0.864198 |
72 | ADX | 0.439394 | 0.775281 |
73 | CA0 | 0.439394 | 0.853659 |
74 | 8LQ | 0.438849 | 0.865854 |
75 | QA7 | 0.438849 | 0.855422 |
76 | A4P | 0.437909 | 0.831461 |
77 | 25L | 0.4375 | 0.864198 |
78 | P33 FDA | 0.436464 | 0.817204 |
79 | KG4 | 0.43609 | 0.853659 |
80 | 5SV | 0.435714 | 0.793103 |
81 | 8LH | 0.434783 | 0.843373 |
82 | OMR | 0.434211 | 0.818182 |
83 | TXE | 0.434211 | 0.890244 |
84 | 45A | 0.434109 | 0.829268 |
85 | ABM | 0.434109 | 0.829268 |
86 | AMP | 0.433071 | 0.82716 |
87 | A | 0.433071 | 0.82716 |
88 | 4AD | 0.432624 | 0.855422 |
89 | ADJ | 0.432258 | 0.818182 |
90 | B5M | 0.431507 | 0.878049 |
91 | B5Y | 0.431507 | 0.878049 |
92 | BIS | 0.430556 | 0.802326 |
93 | DJC FAD | 0.43 | 0.827957 |
94 | SRA | 0.429688 | 0.788235 |
95 | AFH | 0.42953 | 0.825581 |
96 | DND | 0.427632 | 0.865854 |
97 | TXD | 0.427632 | 0.890244 |
98 | UP5 | 0.427632 | 0.878049 |
99 | 6V0 | 0.427632 | 0.857143 |
100 | DQV | 0.426667 | 0.8875 |
101 | SRP | 0.42446 | 0.843373 |
102 | PR8 | 0.423611 | 0.837209 |
103 | TAT | 0.423358 | 0.821429 |
104 | T99 | 0.423358 | 0.821429 |
105 | AMO | 0.422535 | 0.865854 |
106 | PTJ | 0.42069 | 0.835294 |
107 | TXA | 0.42069 | 0.865854 |
108 | FYA | 0.42069 | 0.864198 |
109 | CNA | 0.420382 | 0.865854 |
110 | AHX | 0.41958 | 0.835294 |
111 | 00A | 0.41958 | 0.823529 |
112 | AMP MG | 0.418605 | 0.814815 |
113 | MAP | 0.41844 | 0.811765 |
114 | NAI | 0.418301 | 0.845238 |
115 | AU1 | 0.41791 | 0.831325 |
116 | A12 | 0.416667 | 0.843373 |
117 | AP2 | 0.416667 | 0.843373 |
118 | 9ZD | 0.415493 | 0.845238 |
119 | 25A | 0.415493 | 0.851852 |
120 | 9ZA | 0.415493 | 0.845238 |
121 | COD | 0.415094 | 0.842697 |
122 | 4TC | 0.412903 | 0.879518 |
123 | APC | 0.411765 | 0.843373 |
124 | ME8 | 0.410959 | 0.806818 |
125 | 1ZZ | 0.410959 | 0.806818 |
126 | NB8 | 0.410959 | 0.835294 |
127 | ADP BEF | 0.410448 | 0.82716 |
128 | ADP MG | 0.410448 | 0.82716 |
129 | DJ0 FAD | 0.41 | 0.865169 |
130 | 4UW | 0.409091 | 0.825581 |
131 | NAX | 0.409091 | 0.837209 |
132 | F2R | 0.408805 | 0.850575 |
133 | ADV | 0.408759 | 0.843373 |
134 | RBY | 0.408759 | 0.843373 |
135 | VO4 ADP | 0.407143 | 0.809524 |
136 | P1H | 0.405882 | 0.818182 |
137 | BEF ADP | 0.405797 | 0.807229 |
138 | OOB | 0.405594 | 0.864198 |
139 | LAD | 0.40411 | 0.825581 |
140 | UPA | 0.403846 | 0.86747 |
141 | 4UU | 0.401316 | 0.833333 |
142 | GA7 | 0.401316 | 0.865854 |
143 | A3D | 0.401235 | 0.876543 |
144 | 80F | 0.401235 | 0.808989 |
145 | DLL | 0.4 | 0.864198 |
146 | XAH | 0.4 | 0.806818 |
147 | V2G | 0.4 | 0.857143 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | Z73 | 0.9128 |
2 | 8G6 | 0.9103 |
3 | 5WT | 0.9087 |
4 | YEX | 0.9032 |
5 | 774 | 0.9009 |
6 | EPK | 0.9009 |
7 | 64F | 0.8980 |
8 | M49 | 0.8936 |
9 | B21 | 0.8927 |
10 | SNY | 0.8924 |
11 | V1T | 0.8900 |
12 | AMR | 0.8895 |
13 | RB2 | 0.8867 |
14 | 64E | 0.8857 |
15 | A04 | 0.8830 |
16 | UFO | 0.8807 |
17 | G1P | 0.8805 |
18 | 1YE | 0.8796 |
19 | ZHA | 0.8796 |
20 | TQ1 | 0.8788 |
21 | PIQ | 0.8775 |
22 | 32V | 0.8770 |
23 | 19R | 0.8764 |
24 | ML1 | 0.8764 |
25 | JF8 | 0.8753 |
26 | 96U | 0.8751 |
27 | H4B | 0.8745 |
28 | X0T | 0.8737 |
29 | 64C | 0.8735 |
30 | X8E | 0.8726 |
31 | AC2 | 0.8724 |
32 | FC2 | 0.8721 |
33 | 4KL | 0.8721 |
34 | UXH | 0.8706 |
35 | BPG | 0.8705 |
36 | MFR | 0.8704 |
37 | PH2 | 0.8700 |
38 | HBI | 0.8699 |
39 | COL | 0.8698 |
40 | BIO | 0.8694 |
41 | GRI | 0.8693 |
42 | REF | 0.8691 |
43 | 465 | 0.8690 |
44 | S7P | 0.8687 |
45 | 8MO | 0.8678 |
46 | YO5 | 0.8676 |
47 | 2K8 | 0.8672 |
48 | 537 | 0.8670 |
49 | B61 | 0.8668 |
50 | ZYQ | 0.8666 |
51 | 19E | 0.8665 |
52 | B56 | 0.8665 |
53 | HHS | 0.8657 |
54 | ML2 | 0.8656 |
55 | 3GX | 0.8656 |
56 | ONZ | 0.8654 |
57 | CHQ | 0.8652 |
58 | R6T | 0.8652 |
59 | SYR | 0.8650 |
60 | 2AN | 0.8650 |
61 | 772 | 0.8640 |
62 | OTA | 0.8638 |
63 | MYI | 0.8636 |
64 | DX2 | 0.8636 |
65 | 5NN | 0.8628 |
66 | 2T4 | 0.8621 |
67 | ALH | 0.8619 |
68 | 8HC | 0.8607 |
69 | HHR | 0.8603 |
70 | Q0K | 0.8601 |
71 | GO8 | 0.8594 |
72 | B0K | 0.8587 |
73 | OPA | 0.8585 |
74 | HWH | 0.8562 |
75 | SG2 | 0.8561 |
76 | XM5 | 0.8560 |
77 | SKD | 0.8550 |
78 | T28 | 0.8546 |
79 | K68 | 0.8544 |
80 | H5B | 0.8544 |
81 | 0FK | 0.8543 |
82 | OAI | 0.8541 |
83 | 878 | 0.8525 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | FDA T2C | 0.8610 |
This union binding pocket(no: 1) in the query (biounit: 3uxh.bio1) has 87 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3uxh.bio1) has 86 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3uxh.bio1) has 87 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 3uxh.bio1) has 86 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |