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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 3 families. | |||||
1 | 3IVG | Kd = 50 uM | FG5 | C20 H18 N2 O6 S | COc1ccc2c(.... |
2 | 2A84 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
3 | 1N2O | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
4 | 1N2E | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
5 | 3IMC | Kd = 1100 uM | BZ3 | C9 H9 N O | COc1ccc2c(.... |
6 | 4G5Y | Kd = 1.69 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
7 | 3IOD | Kd = 80 uM | A6D | C17 H18 N6 O5 S2 | c1cc(cc(c1.... |
8 | 3COY | Kd = 0.96 uM | 53H | C16 H25 N7 O7 S | CC(C)(C)[C.... |
9 | 3IUB | Kd = 29 uM | FG2 | C16 H15 N3 O4 S | Cc1ccc(nc1.... |
10 | 3LE8 | Kd = 860 nM | 2B5 | C21 H18 N2 O5 | COc1ccc2c(.... |
11 | 3ISJ | Kd = 210 uM | A8D | C11 H12 N2 O4 S | COc1ccc2c(.... |
12 | 2A86 | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
13 | 3IOE | Kd = 540 uM | A7D | C14 H21 N5 O5 S | c1nc(c2c(n.... |
14 | 4G5F | Kd = 0.88 mM | 15N | C9 H8 O4 | c1ccc2c(c1.... |
15 | 4EFK | Kd = 3.18 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
16 | 1N2B | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
17 | 1N2G | - | APC | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
18 | 4DDH | Kd = 0.48 mM | MS0 | C11 H10 O4 | COc1ccc2c(.... |
19 | 3COZ | Kd = 2.7 uM | 54H | C15 H23 N7 O7 S | CC(C)[C@H].... |
20 | 1N2H | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
21 | 3COW | Kd = 0.125 uM | 52H | C16 H24 N6 O8 S | CC(C)(C)[C.... |
22 | 3IOC | Kd = 210 uM | A5D | C17 H19 N5 O3 S2 | c1ccc(cc1).... |
23 | 3IVC | Kd = 76 uM | FG4 | C21 H17 N O6 | COc1ccc2c(.... |
24 | 4EF6 | Kd = 1.18 mM | I2E | C10 H10 O4 | c1cc2c(cc1.... |
25 | 4DDK | Kd = 5.13 mM | 0HN | C8 H6 O4 | c1cc2c(cc1.... |
26 | 3IMG | - | BZ3 | C9 H9 N O | COc1ccc2c(.... |
27 | 4FZJ | Kd = 0.74 mM | 0W1 | C8 H8 N2 O2 S | Cc1c2cc(sc.... |
28 | 1N2I | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
29 | 3IUE | Kd = 1.5 uM | FG3 | C18 H17 N3 O6 S | Cc1ccc(nc1.... |
30 | 3IVX | Kd = 1.8 uM | FG6 | C20 H16 N2 O7 S | COc1ccc2c(.... |
31 | 2A7X | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
32 | 4DE5 | Kd = 0.67 mM | 0JD | C9 H8 O4 | c1ccc2c(c1.... |
33 | 1N2J | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
34 | 3IME | Kd = 1000 uM | BZ2 | C9 H6 O3 | c1ccc2c(c1.... |
35 | 4DDM | Kd = 3.48 mM | 0HO | C7 H4 N2 O2 S | c1cc2c(cc1.... |
36 | 3IOB | Kd = 380 uM | A4D | C10 H13 N5 O3 S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 3IVG | Kd = 50 uM | FG5 | C20 H18 N2 O6 S | COc1ccc2c(.... |
2 | 2A84 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
3 | 1N2O | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
4 | 1N2E | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
5 | 3IMC | Kd = 1100 uM | BZ3 | C9 H9 N O | COc1ccc2c(.... |
6 | 4G5Y | Kd = 1.69 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
7 | 3IOD | Kd = 80 uM | A6D | C17 H18 N6 O5 S2 | c1cc(cc(c1.... |
8 | 3COY | Kd = 0.96 uM | 53H | C16 H25 N7 O7 S | CC(C)(C)[C.... |
9 | 3IUB | Kd = 29 uM | FG2 | C16 H15 N3 O4 S | Cc1ccc(nc1.... |
10 | 3LE8 | Kd = 860 nM | 2B5 | C21 H18 N2 O5 | COc1ccc2c(.... |
11 | 3ISJ | Kd = 210 uM | A8D | C11 H12 N2 O4 S | COc1ccc2c(.... |
12 | 2A86 | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
13 | 3IOE | Kd = 540 uM | A7D | C14 H21 N5 O5 S | c1nc(c2c(n.... |
14 | 4G5F | Kd = 0.88 mM | 15N | C9 H8 O4 | c1ccc2c(c1.... |
15 | 4EFK | Kd = 3.18 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
16 | 1N2B | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
17 | 1N2G | - | APC | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
18 | 4DDH | Kd = 0.48 mM | MS0 | C11 H10 O4 | COc1ccc2c(.... |
19 | 3COZ | Kd = 2.7 uM | 54H | C15 H23 N7 O7 S | CC(C)[C@H].... |
20 | 1N2H | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
21 | 3COW | Kd = 0.125 uM | 52H | C16 H24 N6 O8 S | CC(C)(C)[C.... |
22 | 3IOC | Kd = 210 uM | A5D | C17 H19 N5 O3 S2 | c1ccc(cc1).... |
23 | 3IVC | Kd = 76 uM | FG4 | C21 H17 N O6 | COc1ccc2c(.... |
24 | 4EF6 | Kd = 1.18 mM | I2E | C10 H10 O4 | c1cc2c(cc1.... |
25 | 4DDK | Kd = 5.13 mM | 0HN | C8 H6 O4 | c1cc2c(cc1.... |
26 | 3IMG | - | BZ3 | C9 H9 N O | COc1ccc2c(.... |
27 | 4FZJ | Kd = 0.74 mM | 0W1 | C8 H8 N2 O2 S | Cc1c2cc(sc.... |
28 | 1N2I | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
29 | 3IUE | Kd = 1.5 uM | FG3 | C18 H17 N3 O6 S | Cc1ccc(nc1.... |
30 | 3IVX | Kd = 1.8 uM | FG6 | C20 H16 N2 O7 S | COc1ccc2c(.... |
31 | 2A7X | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
32 | 4DE5 | Kd = 0.67 mM | 0JD | C9 H8 O4 | c1ccc2c(c1.... |
33 | 1N2J | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
34 | 3IME | Kd = 1000 uM | BZ2 | C9 H6 O3 | c1ccc2c(c1.... |
35 | 4DDM | Kd = 3.48 mM | 0HO | C7 H4 N2 O2 S | c1cc2c(cc1.... |
36 | 3IOB | Kd = 380 uM | A4D | C10 H13 N5 O3 S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 53H | 1 | 1 |
2 | 52H | 0.821429 | 1 |
3 | A5A | 0.819277 | 0.963855 |
4 | SSA | 0.809524 | 0.908046 |
5 | VMS | 0.8 | 0.987952 |
6 | 54H | 0.8 | 0.987952 |
7 | TSB | 0.790698 | 0.952381 |
8 | LSS | 0.772727 | 0.953488 |
9 | 5CA | 0.770115 | 0.908046 |
10 | DSZ | 0.752809 | 0.908046 |
11 | NVA LMS | 0.744444 | 0.898876 |
12 | LEU LMS | 0.736264 | 0.942529 |
13 | NSS | 0.733333 | 0.908046 |
14 | KAA | 0.728261 | 0.877778 |
15 | GSU | 0.728261 | 0.908046 |
16 | G5A | 0.72093 | 0.908046 |
17 | YSA | 0.690722 | 0.908046 |
18 | 5AS | 0.690476 | 0.908046 |
19 | 8X1 | 0.673913 | 0.877778 |
20 | 8PZ | 0.646465 | 0.908046 |
21 | P5A | 0.639175 | 0.868132 |
22 | LMS | 0.638554 | 0.939759 |
23 | WSA | 0.638095 | 0.918605 |
24 | B1U | 0.607843 | 0.858696 |
25 | 8Q2 | 0.601852 | 0.877778 |
26 | 4YB | 0.584906 | 0.88764 |
27 | 5AL | 0.578947 | 0.811765 |
28 | 649 | 0.577982 | 0.868132 |
29 | SON | 0.571429 | 0.772727 |
30 | AHX | 0.57 | 0.766667 |
31 | AMP | 0.563218 | 0.776471 |
32 | A | 0.563218 | 0.776471 |
33 | 45A | 0.561798 | 0.77907 |
34 | ABM | 0.561798 | 0.77907 |
35 | SRP | 0.55102 | 0.772727 |
36 | CA0 | 0.548387 | 0.781609 |
37 | 8LE | 0.546392 | 0.847059 |
38 | A2D | 0.544444 | 0.77907 |
39 | 5X8 | 0.542553 | 0.689655 |
40 | KG4 | 0.542553 | 0.781609 |
41 | SLU | 0.542373 | 0.897727 |
42 | 3DH | 0.54023 | 0.697674 |
43 | SRA | 0.539326 | 0.802326 |
44 | TXA | 0.538462 | 0.793103 |
45 | AN2 | 0.537634 | 0.790698 |
46 | 5N5 | 0.536585 | 0.674419 |
47 | 8LH | 0.535354 | 0.793103 |
48 | 9ZA | 0.534653 | 0.816092 |
49 | 8QN | 0.534653 | 0.811765 |
50 | 9ZD | 0.534653 | 0.816092 |
51 | AOC | 0.533333 | 0.697674 |
52 | A12 | 0.532609 | 0.752809 |
53 | AP2 | 0.532609 | 0.752809 |
54 | BA3 | 0.532609 | 0.77907 |
55 | ADX | 0.531915 | 0.894118 |
56 | AU1 | 0.531915 | 0.781609 |
57 | M33 | 0.531915 | 0.790698 |
58 | RAB | 0.530864 | 0.694118 |
59 | ADN | 0.530864 | 0.694118 |
60 | XYA | 0.530864 | 0.694118 |
61 | 5CD | 0.53012 | 0.682353 |
62 | PAJ | 0.529412 | 0.818182 |
63 | ADP | 0.526882 | 0.77907 |
64 | AP5 | 0.526882 | 0.77907 |
65 | B4P | 0.526882 | 0.77907 |
66 | 8LQ | 0.524752 | 0.793103 |
67 | DAL AMP | 0.524752 | 0.790698 |
68 | 9K8 | 0.52381 | 0.778947 |
69 | PTJ | 0.52381 | 0.827586 |
70 | AT4 | 0.521277 | 0.793103 |
71 | ADP MG | 0.521277 | 0.776471 |
72 | PRX | 0.520833 | 0.761364 |
73 | GAP | 0.520408 | 0.761364 |
74 | XAH | 0.518519 | 0.741935 |
75 | SA8 | 0.515464 | 0.645161 |
76 | AMO | 0.514563 | 0.772727 |
77 | A4D | 0.511905 | 0.694118 |
78 | EP4 | 0.511628 | 0.701149 |
79 | 50T | 0.510417 | 0.75 |
80 | HEJ | 0.510417 | 0.77907 |
81 | ATP | 0.510417 | 0.77907 |
82 | ACP | 0.510417 | 0.761364 |
83 | ME8 | 0.509434 | 0.76087 |
84 | NB8 | 0.509434 | 0.766667 |
85 | M2T | 0.505747 | 0.724138 |
86 | DTA | 0.505747 | 0.709302 |
87 | APR | 0.505155 | 0.77907 |
88 | 5FA | 0.505155 | 0.77907 |
89 | AQP | 0.505155 | 0.77907 |
90 | AR6 | 0.505155 | 0.77907 |
91 | APC | 0.505155 | 0.752809 |
92 | ANP | 0.50505 | 0.781609 |
93 | ADP PO3 | 0.5 | 0.776471 |
94 | APC MG | 0.5 | 0.758621 |
95 | MTA | 0.5 | 0.697674 |
96 | AGS | 0.5 | 0.804598 |
97 | RBY | 0.5 | 0.752809 |
98 | AD9 | 0.5 | 0.761364 |
99 | LAD | 0.5 | 0.73913 |
100 | ATP MG | 0.5 | 0.776471 |
101 | ADV | 0.5 | 0.752809 |
102 | SAP | 0.5 | 0.804598 |
103 | 4AD | 0.5 | 0.764045 |
104 | DLL | 0.495238 | 0.790698 |
105 | ATF | 0.49505 | 0.752809 |
106 | SAH | 0.494949 | 0.674157 |
107 | SAI | 0.494949 | 0.648352 |
108 | SFG | 0.494845 | 0.659091 |
109 | H1Q | 0.494845 | 0.767442 |
110 | 7MD | 0.491071 | 0.741935 |
111 | OAD | 0.490566 | 0.802326 |
112 | 3UK | 0.490566 | 0.781609 |
113 | OOB | 0.490385 | 0.790698 |
114 | S7M | 0.490196 | 0.666667 |
115 | SMM | 0.490196 | 0.680851 |
116 | SAM | 0.49 | 0.666667 |
117 | TAT | 0.49 | 0.793103 |
118 | T99 | 0.49 | 0.793103 |
119 | ACQ | 0.49 | 0.761364 |
120 | A3S | 0.489583 | 0.689655 |
121 | 6RE | 0.48913 | 0.634409 |
122 | 9SN | 0.486239 | 0.747253 |
123 | EEM | 0.485149 | 0.631579 |
124 | FA5 | 0.481818 | 0.772727 |
125 | YAP | 0.481818 | 0.764045 |
126 | 1ZZ | 0.481481 | 0.741935 |
127 | FYA | 0.481481 | 0.75 |
128 | 3OD | 0.481481 | 0.802326 |
129 | 00A | 0.481132 | 0.755556 |
130 | A22 | 0.480769 | 0.770115 |
131 | MAP | 0.480769 | 0.764045 |
132 | ALF ADP | 0.480392 | 0.725275 |
133 | ADP ALF | 0.480392 | 0.725275 |
134 | A3T | 0.479592 | 0.717647 |
135 | J7C | 0.478723 | 0.641304 |
136 | A3N | 0.478723 | 0.651685 |
137 | 48N | 0.478261 | 0.766667 |
138 | YLP | 0.478261 | 0.726316 |
139 | ARG AMP | 0.477876 | 0.697917 |
140 | MYR AMP | 0.477064 | 0.723404 |
141 | 9X8 | 0.476636 | 0.804598 |
142 | 5SV | 0.47619 | 0.728261 |
143 | 25A | 0.47619 | 0.77907 |
144 | ADP VO4 | 0.475728 | 0.770115 |
145 | VO4 ADP | 0.475728 | 0.770115 |
146 | 6YZ | 0.475728 | 0.761364 |
147 | GJV | 0.473684 | 0.62766 |
148 | S4M | 0.473684 | 0.628866 |
149 | DQV | 0.473684 | 0.790698 |
150 | B5V | 0.472222 | 0.772727 |
151 | PR8 | 0.472222 | 0.731183 |
152 | WAQ | 0.472222 | 0.755556 |
153 | A1R | 0.471698 | 0.736264 |
154 | ADQ | 0.471698 | 0.761364 |
155 | 0UM | 0.471698 | 0.638298 |
156 | HQG | 0.471154 | 0.770115 |
157 | MAO | 0.46875 | 0.691489 |
158 | B5Y | 0.468468 | 0.784091 |
159 | B5M | 0.468468 | 0.784091 |
160 | DSH | 0.468085 | 0.641304 |
161 | NEC | 0.468085 | 0.655172 |
162 | BIS | 0.46789 | 0.736264 |
163 | 7MC | 0.466102 | 0.744681 |
164 | YLB | 0.466102 | 0.726316 |
165 | YLC | 0.466102 | 0.741935 |
166 | K15 | 0.462963 | 0.625 |
167 | ADP BMA | 0.462963 | 0.741573 |
168 | AYB | 0.46281 | 0.71875 |
169 | ZAS | 0.462366 | 0.674157 |
170 | OZV | 0.462264 | 0.77907 |
171 | 6V0 | 0.461538 | 0.747253 |
172 | TYR AMP | 0.460177 | 0.744444 |
173 | AMP DBH | 0.460177 | 0.722222 |
174 | A7D | 0.459184 | 0.681818 |
175 | F2R | 0.459016 | 0.708333 |
176 | A3R | 0.457944 | 0.736264 |
177 | TYM | 0.457627 | 0.772727 |
178 | 7C5 | 0.45614 | 0.7 |
179 | COD | 0.455285 | 0.776596 |
180 | JB6 | 0.454545 | 0.775281 |
181 | SXZ | 0.454545 | 0.703297 |
182 | MHZ | 0.454545 | 0.639175 |
183 | YLA | 0.454545 | 0.708333 |
184 | 62X | 0.453704 | 0.645833 |
185 | A3G | 0.452632 | 0.681818 |
186 | 5AD | 0.452381 | 0.650602 |
187 | SO8 | 0.45098 | 0.712644 |
188 | 25L | 0.45045 | 0.770115 |
189 | 2VA | 0.45 | 0.741176 |
190 | NAX | 0.449153 | 0.731183 |
191 | YLY | 0.448819 | 0.71875 |
192 | TAD | 0.448276 | 0.758242 |
193 | 4UV | 0.447368 | 0.764045 |
194 | J4G | 0.445455 | 0.764045 |
195 | A A | 0.445455 | 0.758621 |
196 | TXE | 0.445378 | 0.755556 |
197 | OMR | 0.445378 | 0.734043 |
198 | LAQ | 0.444444 | 0.76087 |
199 | AHZ | 0.444444 | 0.741935 |
200 | EO7 | 0.443299 | 0.896552 |
201 | N5A | 0.443299 | 0.629214 |
202 | A5D | 0.441176 | 0.709302 |
203 | KOY | 0.440678 | 0.704545 |
204 | LPA AMP | 0.440678 | 0.741935 |
205 | 4UU | 0.439655 | 0.764045 |
206 | GA7 | 0.439655 | 0.752809 |
207 | KB1 | 0.4375 | 0.621053 |
208 | N5O | 0.4375 | 0.651685 |
209 | 4UW | 0.436975 | 0.758242 |
210 | TXD | 0.436975 | 0.755556 |
211 | NXX | 0.436975 | 0.772727 |
212 | DND | 0.436975 | 0.772727 |
213 | NAI | 0.436975 | 0.755556 |
214 | VRT | 0.436893 | 0.677778 |
215 | 3AM | 0.43617 | 0.744186 |
216 | GTA | 0.435897 | 0.741935 |
217 | GEK | 0.435185 | 0.688889 |
218 | IOT | 0.434426 | 0.701031 |
219 | AF3 ADP 3PG | 0.433333 | 0.72043 |
220 | 3NZ | 0.432432 | 0.688889 |
221 | Y3J | 0.431818 | 0.616279 |
222 | 7D7 | 0.430233 | 0.632184 |
223 | 7D5 | 0.430108 | 0.707865 |
224 | ATP A A A | 0.429825 | 0.767442 |
225 | ATP A | 0.429825 | 0.767442 |
226 | AP0 | 0.429752 | 0.747253 |
227 | CNA | 0.427419 | 0.772727 |
228 | AR6 AR6 | 0.42735 | 0.758621 |
229 | AFH | 0.42735 | 0.72043 |
230 | NVA 2AD | 0.427184 | 0.67033 |
231 | D3Y | 0.425926 | 0.674157 |
232 | 80F | 0.425197 | 0.726316 |
233 | A2P | 0.424242 | 0.764706 |
234 | A3P | 0.424242 | 0.776471 |
235 | KH3 | 0.423729 | 0.618557 |
236 | S8M | 0.422018 | 0.688889 |
237 | HZ2 | 0.420168 | 0.631579 |
238 | T5A | 0.419355 | 0.726316 |
239 | G3A | 0.418803 | 0.747253 |
240 | 594 | 0.418605 | 0.795918 |
241 | BT5 | 0.417323 | 0.71875 |
242 | N0B | 0.416667 | 0.708333 |
243 | BS5 | 0.416 | 0.762887 |
244 | G5P | 0.415254 | 0.747253 |
245 | AAT | 0.415094 | 0.62766 |
246 | 6MZ | 0.414141 | 0.767442 |
247 | A3D | 0.414062 | 0.802326 |
248 | UP5 | 0.413223 | 0.764045 |
249 | HY8 | 0.413223 | 0.631579 |
250 | FB0 | 0.413043 | 0.7 |
251 | NAJ PZO | 0.410853 | 0.747253 |
252 | A6D | 0.410714 | 0.677419 |
253 | 2AM | 0.410526 | 0.735632 |
254 | 4TA | 0.409449 | 0.715789 |
255 | AMP NAD | 0.409449 | 0.770115 |
256 | NAD | 0.409449 | 0.790698 |
257 | NAQ | 0.409091 | 0.786517 |
258 | 4TC | 0.406504 | 0.747253 |
259 | UPA | 0.406504 | 0.755556 |
260 | DZD | 0.40625 | 0.73913 |
261 | V3L | 0.40566 | 0.77907 |
262 | 2A5 | 0.403846 | 0.722222 |
263 | A4P | 0.403226 | 0.693878 |
264 | PPS | 0.401869 | 0.872093 |
265 | NAE | 0.401515 | 0.784091 |
266 | 7D3 | 0.4 | 0.711111 |
267 | ATR | 0.4 | 0.755814 |
268 | PAP | 0.4 | 0.767442 |
This union binding pocket(no: 1) in the query (biounit: 3cow.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |