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- Structure Biounit | Ligand Information
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- 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 | 3C8Z | Ki = 300 nM | 5CA | C13 H19 N7 O7 S2 | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 3C8Z | Ki = 300 nM | 5CA | C13 H19 N7 O7 S2 | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 5CA | 1 | 1 |
2 | SSA | 0.876543 | 1 |
3 | LSS | 0.813953 | 0.931035 |
4 | DSZ | 0.813953 | 0.97619 |
5 | A5A | 0.797619 | 0.940476 |
6 | GSU | 0.786517 | 0.952941 |
7 | KAA | 0.786517 | 0.942529 |
8 | 54H | 0.77907 | 0.918605 |
9 | VMS | 0.77907 | 0.918605 |
10 | 53H | 0.770115 | 0.908046 |
11 | TSB | 0.770115 | 0.952381 |
12 | 52H | 0.758621 | 0.908046 |
13 | YSA | 0.744681 | 0.952941 |
14 | NSS | 0.733333 | 0.97619 |
15 | NVA LMS | 0.725275 | 0.920455 |
16 | G5A | 0.72093 | 0.97619 |
17 | LEU LMS | 0.717391 | 0.920455 |
18 | WSA | 0.686275 | 0.964286 |
19 | 8X1 | 0.673913 | 0.942529 |
20 | 5AS | 0.670588 | 0.908046 |
21 | 8PZ | 0.646465 | 0.97619 |
22 | P5A | 0.639175 | 0.931818 |
23 | LMS | 0.638554 | 0.939759 |
24 | B1U | 0.607843 | 0.858696 |
25 | 8Q2 | 0.587156 | 0.942529 |
26 | AHX | 0.585859 | 0.848837 |
27 | 4YB | 0.584906 | 0.931035 |
28 | 649 | 0.577982 | 0.910112 |
29 | SON | 0.571429 | 0.793103 |
30 | SRP | 0.56701 | 0.835294 |
31 | AMP | 0.563218 | 0.776471 |
32 | A | 0.563218 | 0.776471 |
33 | 5AL | 0.5625 | 0.790698 |
34 | 5X8 | 0.55914 | 0.729412 |
35 | A4D | 0.548781 | 0.73494 |
36 | CA0 | 0.548387 | 0.802326 |
37 | 45A | 0.544444 | 0.758621 |
38 | ABM | 0.544444 | 0.758621 |
39 | A2D | 0.544444 | 0.8 |
40 | KG4 | 0.542553 | 0.802326 |
41 | SRA | 0.539326 | 0.802326 |
42 | AT4 | 0.537634 | 0.813953 |
43 | AN2 | 0.537634 | 0.811765 |
44 | 8LH | 0.535354 | 0.793103 |
45 | 8QN | 0.534653 | 0.790698 |
46 | AOC | 0.533333 | 0.697674 |
47 | XAH | 0.53271 | 0.8 |
48 | AP2 | 0.532609 | 0.793103 |
49 | A12 | 0.532609 | 0.793103 |
50 | BA3 | 0.532609 | 0.8 |
51 | ADX | 0.531915 | 0.916667 |
52 | AU1 | 0.531915 | 0.802326 |
53 | RAB | 0.530864 | 0.73494 |
54 | ADN | 0.530864 | 0.73494 |
55 | XYA | 0.530864 | 0.73494 |
56 | 5CD | 0.53012 | 0.682353 |
57 | AMO | 0.529412 | 0.835294 |
58 | SLU | 0.529412 | 0.897727 |
59 | B4P | 0.526882 | 0.8 |
60 | AP5 | 0.526882 | 0.8 |
61 | ADP | 0.526882 | 0.8 |
62 | SAH | 0.525773 | 0.712644 |
63 | NB8 | 0.52381 | 0.827586 |
64 | 3DH | 0.522727 | 0.678161 |
65 | ADP MG | 0.521277 | 0.776471 |
66 | GAP | 0.520408 | 0.781609 |
67 | 9ZA | 0.519608 | 0.775281 |
68 | 9ZD | 0.519608 | 0.775281 |
69 | 5N5 | 0.518072 | 0.714286 |
70 | M33 | 0.515789 | 0.790698 |
71 | SA8 | 0.515464 | 0.663043 |
72 | 8LE | 0.515152 | 0.764045 |
73 | LAD | 0.514286 | 0.797753 |
74 | ATP | 0.510417 | 0.8 |
75 | ACP | 0.510417 | 0.802326 |
76 | HEJ | 0.510417 | 0.8 |
77 | 50T | 0.510417 | 0.770115 |
78 | SFG | 0.510417 | 0.697674 |
79 | 8LQ | 0.509804 | 0.793103 |
80 | DAL AMP | 0.509804 | 0.770115 |
81 | DLL | 0.509615 | 0.790698 |
82 | ME8 | 0.509434 | 0.78022 |
83 | TXA | 0.509434 | 0.793103 |
84 | DTA | 0.505747 | 0.709302 |
85 | A3S | 0.505263 | 0.771084 |
86 | PRX | 0.505155 | 0.741573 |
87 | 5FA | 0.505155 | 0.8 |
88 | AQP | 0.505155 | 0.8 |
89 | AR6 | 0.505155 | 0.8 |
90 | APC | 0.505155 | 0.793103 |
91 | APR | 0.505155 | 0.8 |
92 | TAT | 0.50505 | 0.813953 |
93 | T99 | 0.50505 | 0.813953 |
94 | ANP | 0.50505 | 0.802326 |
95 | 7MD | 0.504505 | 0.820225 |
96 | PAJ | 0.5 | 0.777778 |
97 | AD9 | 0.5 | 0.781609 |
98 | ADV | 0.5 | 0.793103 |
99 | ADP PO3 | 0.5 | 0.776471 |
100 | APC MG | 0.5 | 0.758621 |
101 | EEM | 0.5 | 0.648936 |
102 | RBY | 0.5 | 0.793103 |
103 | 4AD | 0.5 | 0.825581 |
104 | SAP | 0.5 | 0.825581 |
105 | ATP MG | 0.5 | 0.776471 |
106 | AGS | 0.5 | 0.825581 |
107 | YAP | 0.495413 | 0.804598 |
108 | FA5 | 0.495413 | 0.813953 |
109 | 9K8 | 0.495327 | 0.760417 |
110 | SAI | 0.494949 | 0.685393 |
111 | H1Q | 0.494845 | 0.767442 |
112 | EP4 | 0.494253 | 0.644444 |
113 | 3UK | 0.490566 | 0.781609 |
114 | OOB | 0.490385 | 0.790698 |
115 | SMM | 0.490196 | 0.680851 |
116 | S7M | 0.490196 | 0.684783 |
117 | SAM | 0.49 | 0.684783 |
118 | ACQ | 0.49 | 0.802326 |
119 | A7D | 0.489583 | 0.72093 |
120 | 6RE | 0.48913 | 0.688889 |
121 | M2T | 0.488636 | 0.666667 |
122 | WAQ | 0.485981 | 0.775281 |
123 | MTA | 0.483146 | 0.678161 |
124 | FYA | 0.481481 | 0.790698 |
125 | PTJ | 0.481481 | 0.747253 |
126 | 00A | 0.481132 | 0.755556 |
127 | A22 | 0.480769 | 0.790698 |
128 | MAP | 0.480769 | 0.784091 |
129 | ALF ADP | 0.480392 | 0.725275 |
130 | ATF | 0.480392 | 0.772727 |
131 | ADP ALF | 0.480392 | 0.725275 |
132 | J7C | 0.478723 | 0.696629 |
133 | A3N | 0.478723 | 0.689655 |
134 | YLP | 0.478261 | 0.763441 |
135 | OAD | 0.476636 | 0.802326 |
136 | 25A | 0.47619 | 0.77907 |
137 | 6YZ | 0.475728 | 0.802326 |
138 | VO4 ADP | 0.475728 | 0.770115 |
139 | ADP VO4 | 0.475728 | 0.770115 |
140 | GJV | 0.473684 | 0.681319 |
141 | 9SN | 0.472727 | 0.747253 |
142 | J4G | 0.472222 | 0.804598 |
143 | B5V | 0.472222 | 0.772727 |
144 | PR8 | 0.472222 | 0.788889 |
145 | 0UM | 0.471698 | 0.673913 |
146 | A1R | 0.471698 | 0.816092 |
147 | ADQ | 0.471698 | 0.802326 |
148 | HQG | 0.471154 | 0.790698 |
149 | TYM | 0.470085 | 0.813953 |
150 | DSH | 0.468085 | 0.696629 |
151 | JB6 | 0.46789 | 0.795455 |
152 | 1ZZ | 0.46789 | 0.723404 |
153 | 3OD | 0.46789 | 0.802326 |
154 | YLB | 0.466102 | 0.763441 |
155 | YLC | 0.466102 | 0.78022 |
156 | 48N | 0.465517 | 0.786517 |
157 | ARG AMP | 0.464912 | 0.752688 |
158 | A3T | 0.464646 | 0.738095 |
159 | MYR AMP | 0.463636 | 0.705263 |
160 | 9X8 | 0.462963 | 0.804598 |
161 | K15 | 0.462963 | 0.642105 |
162 | ADP BMA | 0.462963 | 0.781609 |
163 | ZAS | 0.462366 | 0.693182 |
164 | OZV | 0.462264 | 0.8 |
165 | 5SV | 0.462264 | 0.709677 |
166 | AMP DBH | 0.460177 | 0.741573 |
167 | TYR AMP | 0.460177 | 0.784091 |
168 | 4UV | 0.460177 | 0.764045 |
169 | F2R | 0.459016 | 0.782609 |
170 | S4M | 0.458333 | 0.663158 |
171 | A3R | 0.457944 | 0.816092 |
172 | 7C5 | 0.45614 | 0.7 |
173 | B5Y | 0.455357 | 0.764045 |
174 | B5M | 0.455357 | 0.764045 |
175 | COD | 0.455285 | 0.776596 |
176 | YLA | 0.454545 | 0.763441 |
177 | SXZ | 0.454545 | 0.684783 |
178 | BIS | 0.454545 | 0.755556 |
179 | 7MC | 0.453782 | 0.802198 |
180 | 62X | 0.453704 | 0.628866 |
181 | MAO | 0.453608 | 0.709677 |
182 | N5O | 0.452632 | 0.729412 |
183 | A3G | 0.452632 | 0.761905 |
184 | NEC | 0.452632 | 0.674419 |
185 | VRT | 0.45098 | 0.735632 |
186 | AYB | 0.45082 | 0.755319 |
187 | 25L | 0.45045 | 0.790698 |
188 | TAD | 0.448276 | 0.797753 |
189 | IOT | 0.446281 | 0.755319 |
190 | A A | 0.445455 | 0.758621 |
191 | TXE | 0.445378 | 0.775281 |
192 | LAQ | 0.444444 | 0.76087 |
193 | EO7 | 0.443299 | 0.896552 |
194 | KOY | 0.440678 | 0.704545 |
195 | LPA AMP | 0.440678 | 0.741935 |
196 | MHZ | 0.44 | 0.673684 |
197 | GA7 | 0.439655 | 0.793103 |
198 | 4UU | 0.439655 | 0.764045 |
199 | AFH | 0.439655 | 0.777778 |
200 | D3Y | 0.439252 | 0.752941 |
201 | KB1 | 0.4375 | 0.655914 |
202 | TXD | 0.436975 | 0.775281 |
203 | 6V0 | 0.436975 | 0.766667 |
204 | DND | 0.436975 | 0.793103 |
205 | NAX | 0.436975 | 0.788889 |
206 | NXX | 0.436975 | 0.793103 |
207 | 3AM | 0.43617 | 0.764706 |
208 | DQV | 0.435897 | 0.811765 |
209 | 2VA | 0.435644 | 0.72093 |
210 | 5AD | 0.435294 | 0.630952 |
211 | S8M | 0.435185 | 0.727273 |
212 | GEK | 0.435185 | 0.727273 |
213 | OMR | 0.433333 | 0.734043 |
214 | AF3 ADP 3PG | 0.433333 | 0.73913 |
215 | 3NZ | 0.432432 | 0.747126 |
216 | HZ2 | 0.432203 | 0.703297 |
217 | AHZ | 0.432203 | 0.723404 |
218 | Y3J | 0.431818 | 0.616279 |
219 | 7D7 | 0.430233 | 0.651163 |
220 | 7D5 | 0.430108 | 0.727273 |
221 | ATP A | 0.429825 | 0.767442 |
222 | ATP A A A | 0.429825 | 0.767442 |
223 | N5A | 0.428571 | 0.705882 |
224 | AR6 AR6 | 0.42735 | 0.758621 |
225 | A5D | 0.427184 | 0.709302 |
226 | YLY | 0.426357 | 0.755319 |
227 | 80F | 0.425197 | 0.782609 |
228 | HY8 | 0.425 | 0.703297 |
229 | NAI | 0.425 | 0.775281 |
230 | 4UW | 0.425 | 0.73913 |
231 | A3P | 0.424242 | 0.776471 |
232 | A2P | 0.424242 | 0.764706 |
233 | GTA | 0.423729 | 0.741935 |
234 | KH3 | 0.423729 | 0.652632 |
235 | SO8 | 0.423077 | 0.712644 |
236 | AMP NAD | 0.420635 | 0.770115 |
237 | G3A | 0.418803 | 0.766667 |
238 | 594 | 0.418605 | 0.833333 |
239 | UPA | 0.418033 | 0.795455 |
240 | N0B | 0.416667 | 0.763441 |
241 | CNA | 0.416 | 0.813953 |
242 | G5P | 0.415254 | 0.766667 |
243 | AAT | 0.415094 | 0.681319 |
244 | NVA 2AD | 0.413462 | 0.727273 |
245 | UP5 | 0.413223 | 0.784091 |
246 | OVE | 0.412371 | 0.790698 |
247 | 2AM | 0.410526 | 0.776471 |
248 | NAD | 0.409449 | 0.790698 |
249 | T5A | 0.408 | 0.763441 |
250 | 4TC | 0.406504 | 0.786517 |
251 | AP0 | 0.406504 | 0.747253 |
252 | BT5 | 0.40625 | 0.755319 |
253 | V3L | 0.40566 | 0.77907 |
254 | OZP | 0.404959 | 0.681319 |
255 | BS5 | 0.404762 | 0.83871 |
256 | 2A5 | 0.403846 | 0.781609 |
257 | A4P | 0.403226 | 0.747368 |
258 | A3D | 0.403101 | 0.781609 |
259 | PPS | 0.401869 | 0.894118 |
260 | NAJ PZO | 0.4 | 0.747253 |
261 | ATR | 0.4 | 0.776471 |
262 | 6MZ | 0.4 | 0.747126 |
263 | 7D3 | 0.4 | 0.75 |
264 | PAP | 0.4 | 0.788235 |
This union binding pocket(no: 1) in the query (biounit: 3c8z.bio2) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3c8z.bio1) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |