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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 | 1X54 | - | 4AD | C14 H21 N7 O9 P | c1nc(c2c(n.... |
2 | 1X55 | - | NSS | C14 H21 N8 O8 S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 2XTI | - | NB8 | C14 H20 N7 O10 P | c1nc(c2c(n.... |
2 | 2XGT | - | NSS | C14 H21 N8 O8 S | c1nc(c2c(n.... |
3 | 1B8A | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
4 | 3NEL | - | ASP | C4 H7 N O4 | C([C@@H](C.... |
5 | 3NEM | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
6 | 1X54 | - | 4AD | C14 H21 N7 O9 P | c1nc(c2c(n.... |
7 | 1X55 | - | NSS | C14 H21 N8 O8 S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 4AD | 1 | 1 |
2 | 5AL | 0.767442 | 0.933333 |
3 | SRP | 0.75 | 0.96 |
4 | 8LH | 0.75 | 0.909091 |
5 | CA0 | 0.738095 | 0.946667 |
6 | AMO | 0.736264 | 0.986486 |
7 | PAJ | 0.736264 | 0.8875 |
8 | KG4 | 0.729412 | 0.946667 |
9 | 8QN | 0.725275 | 0.933333 |
10 | A2D | 0.719512 | 0.92 |
11 | 8LQ | 0.714286 | 0.934211 |
12 | PTJ | 0.705263 | 0.875 |
13 | NB8 | 0.705263 | 0.948052 |
14 | BA3 | 0.702381 | 0.92 |
15 | LAD | 0.694737 | 0.911392 |
16 | B4P | 0.694118 | 0.92 |
17 | AP5 | 0.694118 | 0.92 |
18 | 8LE | 0.688889 | 0.897436 |
19 | ME8 | 0.6875 | 0.888889 |
20 | PRX | 0.681818 | 0.848101 |
21 | ADP | 0.674419 | 0.92 |
22 | HEJ | 0.670455 | 0.92 |
23 | ACP | 0.670455 | 0.921053 |
24 | 50T | 0.670455 | 0.883117 |
25 | ATP | 0.670455 | 0.92 |
26 | AN2 | 0.666667 | 0.907895 |
27 | FA5 | 0.666667 | 0.96 |
28 | AT4 | 0.666667 | 0.884615 |
29 | YAP | 0.666667 | 0.947368 |
30 | APR | 0.662921 | 0.945946 |
31 | AQP | 0.662921 | 0.92 |
32 | 5FA | 0.662921 | 0.92 |
33 | AR6 | 0.662921 | 0.945946 |
34 | A | 0.662651 | 0.893333 |
35 | AMP | 0.662651 | 0.893333 |
36 | M33 | 0.659091 | 0.907895 |
37 | ADX | 0.659091 | 0.831325 |
38 | DLL | 0.65625 | 0.933333 |
39 | AD9 | 0.655556 | 0.896104 |
40 | AGS | 0.655556 | 0.873418 |
41 | SAP | 0.655556 | 0.873418 |
42 | YLP | 0.653846 | 0.86747 |
43 | OOB | 0.652632 | 0.933333 |
44 | YLB | 0.650943 | 0.86747 |
45 | A12 | 0.643678 | 0.909091 |
46 | AP2 | 0.643678 | 0.909091 |
47 | PR8 | 0.642857 | 0.9 |
48 | WAQ | 0.642857 | 0.910256 |
49 | DAL AMP | 0.642105 | 0.933333 |
50 | ACQ | 0.641304 | 0.921053 |
51 | 45A | 0.639535 | 0.87013 |
52 | ABM | 0.639535 | 0.87013 |
53 | 00A | 0.639175 | 0.886076 |
54 | 1ZZ | 0.636364 | 0.843373 |
55 | TXA | 0.636364 | 0.934211 |
56 | 3UK | 0.632653 | 0.921053 |
57 | B5V | 0.626263 | 0.909091 |
58 | GAP | 0.623656 | 0.921053 |
59 | ANP | 0.623656 | 0.896104 |
60 | AHX | 0.622449 | 0.923077 |
61 | 6YZ | 0.621053 | 0.921053 |
62 | YLC | 0.62037 | 0.888889 |
63 | 5SV | 0.618557 | 0.807229 |
64 | SRA | 0.616279 | 0.848101 |
65 | OAD | 0.616162 | 0.946667 |
66 | HQG | 0.614583 | 0.933333 |
67 | AYB | 0.612613 | 0.857143 |
68 | A1R | 0.612245 | 0.910256 |
69 | TYM | 0.611111 | 0.96 |
70 | ATF | 0.610526 | 0.884615 |
71 | ARG AMP | 0.609524 | 0.878049 |
72 | APC | 0.608696 | 0.909091 |
73 | A22 | 0.608247 | 0.907895 |
74 | 9SN | 0.607843 | 0.875 |
75 | TYR AMP | 0.605769 | 0.947368 |
76 | AU1 | 0.604396 | 0.896104 |
77 | 3OD | 0.60396 | 0.946667 |
78 | YLA | 0.603604 | 0.86747 |
79 | ADV | 0.602151 | 0.934211 |
80 | RBY | 0.602151 | 0.934211 |
81 | 9ZD | 0.602041 | 0.886076 |
82 | 9ZA | 0.602041 | 0.886076 |
83 | B5Y | 0.601942 | 0.897436 |
84 | B5M | 0.601942 | 0.897436 |
85 | 9X8 | 0.6 | 0.897436 |
86 | ADQ | 0.59596 | 0.921053 |
87 | A3R | 0.59596 | 0.910256 |
88 | NSS | 0.59596 | 0.847059 |
89 | 4UU | 0.59434 | 0.897436 |
90 | SON | 0.593407 | 0.934211 |
91 | ADP MG | 0.593407 | 0.918919 |
92 | 4UV | 0.590476 | 0.897436 |
93 | TAT | 0.589474 | 0.884615 |
94 | T99 | 0.589474 | 0.884615 |
95 | NAI | 0.587156 | 0.886076 |
96 | OZV | 0.585859 | 0.92 |
97 | 25A | 0.585859 | 0.894737 |
98 | APC MG | 0.585106 | 0.894737 |
99 | XAH | 0.580952 | 0.865854 |
100 | N0B | 0.575 | 0.86747 |
101 | FYA | 0.572816 | 0.907895 |
102 | 4UW | 0.572727 | 0.864198 |
103 | G3A | 0.570093 | 0.875 |
104 | LAQ | 0.568807 | 0.843373 |
105 | ATP MG | 0.568421 | 0.918919 |
106 | ADP PO3 | 0.568421 | 0.918919 |
107 | TXE | 0.567568 | 0.886076 |
108 | 25L | 0.567308 | 0.907895 |
109 | G5P | 0.564815 | 0.875 |
110 | 48N | 0.563636 | 0.923077 |
111 | YLY | 0.563025 | 0.857143 |
112 | AP0 | 0.5625 | 0.851852 |
113 | DQV | 0.559633 | 0.933333 |
114 | TXD | 0.558559 | 0.886076 |
115 | NAX | 0.558559 | 0.9 |
116 | BIS | 0.557692 | 0.8625 |
117 | VO4 ADP | 0.555556 | 0.907895 |
118 | ADP VO4 | 0.555556 | 0.907895 |
119 | OMR | 0.553571 | 0.855422 |
120 | IOT | 0.552632 | 0.857143 |
121 | MYR AMP | 0.552381 | 0.843373 |
122 | LMS | 0.550562 | 0.788235 |
123 | GA7 | 0.550459 | 0.884615 |
124 | AFH | 0.550459 | 0.8875 |
125 | ALF ADP | 0.545455 | 0.85 |
126 | ADP ALF | 0.545455 | 0.85 |
127 | NXX | 0.544643 | 0.96 |
128 | DND | 0.544643 | 0.96 |
129 | 6V0 | 0.544643 | 0.875 |
130 | UP5 | 0.544643 | 0.897436 |
131 | MAP | 0.544554 | 0.873418 |
132 | JB6 | 0.542857 | 0.8625 |
133 | 80F | 0.537815 | 0.890244 |
134 | M24 | 0.53719 | 0.853659 |
135 | 7MD | 0.536364 | 0.9125 |
136 | 5AS | 0.531915 | 0.744444 |
137 | GTA | 0.531532 | 0.865854 |
138 | TAD | 0.531532 | 0.8875 |
139 | G5A | 0.530612 | 0.804598 |
140 | NVA LMS | 0.528846 | 0.797753 |
141 | F2R | 0.525424 | 0.890244 |
142 | LEU LMS | 0.52381 | 0.797753 |
143 | AOC | 0.521739 | 0.779221 |
144 | 4TC | 0.521739 | 0.898734 |
145 | COD | 0.521008 | 0.837209 |
146 | A A | 0.518868 | 0.894737 |
147 | ADN | 0.518072 | 0.8 |
148 | XYA | 0.518072 | 0.8 |
149 | RAB | 0.518072 | 0.8 |
150 | 5CD | 0.517647 | 0.763158 |
151 | CNA | 0.516949 | 0.96 |
152 | BT5 | 0.516667 | 0.857143 |
153 | A5A | 0.514852 | 0.790698 |
154 | TSB | 0.514563 | 0.802326 |
155 | SSA | 0.509804 | 0.825581 |
156 | GEK | 0.509615 | 0.810127 |
157 | ADP BMA | 0.509434 | 0.921053 |
158 | UPA | 0.508621 | 0.886076 |
159 | T5A | 0.508475 | 0.86747 |
160 | ADJ | 0.508475 | 0.855422 |
161 | 139 | 0.508475 | 0.876543 |
162 | 5N5 | 0.505882 | 0.776316 |
163 | 54H | 0.504854 | 0.772727 |
164 | VMS | 0.504854 | 0.772727 |
165 | 52H | 0.504854 | 0.764045 |
166 | DSZ | 0.504762 | 0.847059 |
167 | AMP DBH | 0.504505 | 0.896104 |
168 | A4P | 0.504274 | 0.825581 |
169 | EAD | 0.503937 | 0.876543 |
170 | AF3 ADP 3PG | 0.5 | 0.8875 |
171 | ATP A | 0.5 | 0.906667 |
172 | A4D | 0.5 | 0.776316 |
173 | 5CA | 0.5 | 0.825581 |
174 | 53H | 0.5 | 0.764045 |
175 | 8X1 | 0.5 | 0.777778 |
176 | ATP A A A | 0.5 | 0.906667 |
177 | NAD | 0.495868 | 0.933333 |
178 | 7MC | 0.495726 | 0.890244 |
179 | LPA AMP | 0.495652 | 0.843373 |
180 | 2A5 | 0.494949 | 0.871795 |
181 | 6RE | 0.494624 | 0.765432 |
182 | 3DH | 0.494505 | 0.734177 |
183 | DTA | 0.494382 | 0.746835 |
184 | M2T | 0.494382 | 0.719512 |
185 | NAQ | 0.492063 | 0.875 |
186 | P5A | 0.490741 | 0.769231 |
187 | LSS | 0.490566 | 0.786517 |
188 | A2R | 0.490385 | 0.933333 |
189 | PAP | 0.49 | 0.906667 |
190 | ATR | 0.49 | 0.893333 |
191 | 7D4 | 0.489796 | 0.835443 |
192 | ITT | 0.489796 | 0.868421 |
193 | A3P | 0.489583 | 0.893333 |
194 | P1H | 0.48855 | 0.855422 |
195 | A3D | 0.487805 | 0.921053 |
196 | AHZ | 0.486957 | 0.843373 |
197 | 9K8 | 0.486239 | 0.72043 |
198 | H1Q | 0.484848 | 0.881579 |
199 | 5X8 | 0.484848 | 0.815789 |
200 | J7C | 0.484211 | 0.753086 |
201 | NAJ PZO | 0.483871 | 0.851852 |
202 | BTX | 0.483607 | 0.845238 |
203 | 7D5 | 0.483516 | 0.810127 |
204 | EP4 | 0.483146 | 0.716049 |
205 | AR6 AR6 | 0.482456 | 0.92 |
206 | S7M | 0.480769 | 0.759036 |
207 | SMM | 0.480769 | 0.752941 |
208 | DZD | 0.479675 | 0.8875 |
209 | 7D3 | 0.479167 | 0.835443 |
210 | 6MZ | 0.479167 | 0.857143 |
211 | KAA | 0.477064 | 0.777778 |
212 | GSU | 0.477064 | 0.825581 |
213 | ZID | 0.476562 | 0.921053 |
214 | PPS | 0.475728 | 0.809524 |
215 | A2P | 0.474227 | 0.88 |
216 | NEC | 0.473684 | 0.730769 |
217 | 8PZ | 0.473214 | 0.825581 |
218 | 3AM | 0.473118 | 0.855263 |
219 | MTA | 0.472527 | 0.734177 |
220 | NAE | 0.472441 | 0.897436 |
221 | ARU | 0.472222 | 0.797619 |
222 | AMP NAD | 0.471545 | 0.933333 |
223 | 0WD | 0.471545 | 0.875 |
224 | 2SA | 0.471154 | 0.96 |
225 | JSQ | 0.470588 | 0.873418 |
226 | HFD | 0.470588 | 0.873418 |
227 | SFG | 0.47 | 0.802632 |
228 | YSA | 0.469027 | 0.804598 |
229 | A3N | 0.46875 | 0.746835 |
230 | NAJ PYZ | 0.46875 | 0.811765 |
231 | V3L | 0.466019 | 0.92 |
232 | SAM | 0.466019 | 0.759036 |
233 | S4M | 0.463918 | 0.693182 |
234 | GJV | 0.463918 | 0.756098 |
235 | NO7 | 0.462264 | 0.860759 |
236 | 6AD | 0.461538 | 0.841463 |
237 | EEM | 0.461538 | 0.759036 |
238 | SA8 | 0.460784 | 0.756098 |
239 | G A A A | 0.459677 | 0.851852 |
240 | FB0 | 0.459259 | 0.808989 |
241 | NDP | 0.459016 | 0.875 |
242 | DSH | 0.458333 | 0.731707 |
243 | SAH | 0.456311 | 0.794872 |
244 | SAI | 0.456311 | 0.78481 |
245 | NDE | 0.455224 | 0.909091 |
246 | NA7 | 0.454545 | 0.909091 |
247 | IMO | 0.453608 | 0.855263 |
248 | ZAS | 0.452632 | 0.772152 |
249 | DTP | 0.451923 | 0.883117 |
250 | 6IA | 0.451923 | 0.819277 |
251 | 3AT | 0.451923 | 0.92 |
252 | J4G | 0.45045 | 0.947368 |
253 | 6FA | 0.449275 | 0.845238 |
254 | A G | 0.448 | 0.8625 |
255 | 2AM | 0.446809 | 0.868421 |
256 | NVA 2AD | 0.446602 | 0.810127 |
257 | U A G G | 0.444444 | 0.8625 |
258 | MAO | 0.444444 | 0.764706 |
259 | NZQ | 0.443548 | 0.8875 |
260 | B1U | 0.443478 | 0.741935 |
261 | A3G | 0.443299 | 0.828947 |
262 | DAT | 0.441176 | 0.883117 |
263 | FNK | 0.440559 | 0.808989 |
264 | AVV | 0.440367 | 0.875 |
265 | NJP | 0.44 | 0.922078 |
266 | ODP | 0.44 | 0.8875 |
267 | WSA | 0.438017 | 0.813953 |
268 | NDC | 0.437956 | 0.875 |
269 | U A | 0.4375 | 0.886076 |
270 | 7DT | 0.436893 | 0.906667 |
271 | 0UM | 0.436364 | 0.746988 |
272 | 7C5 | 0.435897 | 0.8 |
273 | A3S | 0.435644 | 0.84 |
274 | 7DD | 0.435644 | 0.906667 |
275 | A7D | 0.435644 | 0.759494 |
276 | NPW | 0.435484 | 0.888889 |
277 | 8Q2 | 0.434426 | 0.797753 |
278 | KOY | 0.433333 | 0.807692 |
279 | OVE | 0.43299 | 0.835443 |
280 | A5D | 0.432692 | 0.746835 |
281 | FAD | 0.432624 | 0.855422 |
282 | FAS | 0.432624 | 0.855422 |
283 | TXP | 0.432 | 0.875 |
284 | FDA | 0.431655 | 0.816092 |
285 | GGZ | 0.431193 | 0.785714 |
286 | LQJ | 0.431034 | 0.87013 |
287 | AV2 | 0.429907 | 0.846154 |
288 | 4YB | 0.428571 | 0.806818 |
289 | K15 | 0.428571 | 0.729412 |
290 | 6C6 | 0.428571 | 0.860759 |
291 | A3T | 0.427184 | 0.802632 |
292 | 5AD | 0.425287 | 0.706667 |
293 | 4TA | 0.425197 | 0.855422 |
294 | DCA | 0.423077 | 0.827586 |
295 | SFD | 0.422535 | 0.739583 |
296 | Y3J | 0.422222 | 0.688312 |
297 | SXZ | 0.421053 | 0.759036 |
298 | C2R | 0.421053 | 0.881579 |
299 | AMZ | 0.421053 | 0.868421 |
300 | AAT | 0.420561 | 0.714286 |
301 | 62X | 0.419643 | 0.712644 |
302 | A U | 0.419355 | 0.873418 |
303 | DG1 | 0.41791 | 0.875 |
304 | 1DG | 0.41791 | 0.875 |
305 | FAY | 0.417808 | 0.865854 |
306 | PGS | 0.417476 | 0.839506 |
307 | MHZ | 0.417476 | 0.704545 |
308 | 0T1 | 0.416667 | 0.827586 |
309 | A A A | 0.415929 | 0.907895 |
310 | PO4 PO4 A A A A PO4 | 0.415929 | 0.88 |
311 | 71V | 0.415842 | 0.839506 |
312 | RFL | 0.414966 | 0.825581 |
313 | 649 | 0.414634 | 0.769231 |
314 | 6K6 | 0.414414 | 0.857143 |
315 | N5O | 0.414141 | 0.792208 |
316 | D5M | 0.414141 | 0.857143 |
317 | DA | 0.414141 | 0.857143 |
318 | NMN AMP PO4 | 0.414062 | 0.873418 |
319 | ETB | 0.412214 | 0.837209 |
320 | 62F | 0.410959 | 0.843373 |
321 | P5F | 0.407895 | 0.848837 |
322 | AMX | 0.407407 | 0.837209 |
323 | Z5A | 0.407407 | 0.804598 |
324 | COA | 0.406015 | 0.827586 |
325 | N5A | 0.405941 | 0.766234 |
326 | KB1 | 0.405172 | 0.746988 |
327 | 7D7 | 0.404494 | 0.705128 |
328 | 9JJ | 0.403974 | 0.865854 |
329 | A6D | 0.403509 | 0.709302 |
330 | V1N | 0.403361 | 0.894737 |
331 | XNP | 0.403101 | 0.853659 |
332 | F2N | 0.402597 | 0.818182 |
333 | SO8 | 0.401869 | 0.772152 |
334 | GP3 | 0.401869 | 0.875 |
335 | VRT | 0.401869 | 0.797468 |
336 | 2VA | 0.4 | 0.782051 |
337 | 3NZ | 0.4 | 0.810127 |
338 | FA9 | 0.4 | 0.86747 |
This union binding pocket(no: 2) in the query (biounit: 1x54.bio1) has 26 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |