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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 | 2X1L | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
2 | 5K0S | ic50 = 0.006 uM | 0OU | C19 H19 Cl2 N3 O | c1ccc2c(c1.... |
3 | 4PY2 | ic50 = 0.272 uM | 43E | C15 H17 Cl2 N3 O S | c1cscc1NC(.... |
4 | 5XET | - | ME8 | C15 H23 N6 O8 P S | CSCC[C@@H].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 2X1L | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
2 | 4ZT4 | - | 4RO | C16 H15 Cl2 F2 N5 | c1cc2c(nc1.... |
3 | 4MW1 | - | 44F | C16 H20 Cl N3 O2 S | COc1cc(cc(.... |
4 | 4MWE | - | 2EN | C21 H26 Cl N3 O2 S | C=CCc1cc(c.... |
5 | 4ZT5 | - | 4RN | C17 H19 Cl2 N5 | C[C@@H](CN.... |
6 | 4ZT7 | - | 4RC | C18 H19 Cl2 F N6 | c1cc(nc2c1.... |
7 | 4MVY | - | 387 | C17 H19 Cl2 N3 O2 | c1cc(cc(c1.... |
8 | 5J59 | ic50 < 50 nM | N93 | C16 H16 Cl3 N5 | CN(CCNCc1c.... |
9 | 4MWB | - | 2EK | C13 H15 Cl2 N3 O S2 | c1cscc1NC(.... |
10 | 5V49 | ic50 < 50 nM | 8WA | C18 H19 Cl3 N6 | CN(CCN[C@@.... |
11 | 4MW0 | - | 392 | C17 H19 Cl2 N3 O2 | c1ccc(c(c1.... |
12 | 4MW5 | - | 415 | C18 H22 Cl N3 O2 | COc1cc(cc(.... |
13 | 4ZT6 | - | 4RD | C18 H18 Cl2 F N5 O | c1cc(nc2c1.... |
14 | 4MW4 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
15 | 4MW2 | - | MET | C5 H11 N O2 S | CSCC[C@@H].... |
16 | 4MWD | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
17 | 6SWX | ic50 = 2.06 uM | LWN | C15 H14 F2 N6 O2 | Cn1c2c(cn1.... |
18 | 3KFL | - | ME8 | C15 H23 N6 O8 P S | CSCC[C@@H].... |
19 | 5K0S | ic50 = 0.006 uM | 0OU | C19 H19 Cl2 N3 O | c1ccc2c(c1.... |
20 | 4PY2 | ic50 = 0.272 uM | 43E | C15 H17 Cl2 N3 O S | c1cscc1NC(.... |
21 | 5XET | - | ME8 | C15 H23 N6 O8 P S | CSCC[C@@H].... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ME8 | 1 | 1 |
2 | SRP | 0.795455 | 0.9 |
3 | LAD | 0.774194 | 0.879518 |
4 | 5AL | 0.772727 | 0.898734 |
5 | AMO | 0.76087 | 0.9 |
6 | 8LH | 0.736264 | 0.9 |
7 | 8QN | 0.731183 | 0.898734 |
8 | NB8 | 0.729167 | 0.86747 |
9 | YLP | 0.708738 | 0.860465 |
10 | FA5 | 0.707071 | 0.9 |
11 | PAJ | 0.705263 | 0.857143 |
12 | CA0 | 0.704545 | 0.864198 |
13 | KG4 | 0.696629 | 0.864198 |
14 | YLB | 0.688679 | 0.882353 |
15 | YLC | 0.688679 | 0.880952 |
16 | 4AD | 0.6875 | 0.888889 |
17 | 8LQ | 0.684211 | 0.924051 |
18 | 8LE | 0.677419 | 0.865854 |
19 | PTJ | 0.676768 | 0.86747 |
20 | QA7 | 0.666667 | 0.888889 |
21 | A2D | 0.666667 | 0.839506 |
22 | AYB | 0.663636 | 0.872093 |
23 | AN2 | 0.655556 | 0.829268 |
24 | YLA | 0.654545 | 0.83908 |
25 | BA3 | 0.651685 | 0.839506 |
26 | M33 | 0.648352 | 0.875 |
27 | TYM | 0.648148 | 0.9 |
28 | B4P | 0.644444 | 0.839506 |
29 | AP5 | 0.644444 | 0.839506 |
30 | ADP | 0.644444 | 0.839506 |
31 | AT4 | 0.637363 | 0.831325 |
32 | PRX | 0.634409 | 0.864198 |
33 | WAQ | 0.633663 | 0.878049 |
34 | AMP | 0.632184 | 0.8375 |
35 | A | 0.632184 | 0.8375 |
36 | ADX | 0.630435 | 0.784091 |
37 | AHX | 0.63 | 0.845238 |
38 | DLL | 0.63 | 0.875 |
39 | 45A | 0.629214 | 0.886076 |
40 | ABM | 0.629214 | 0.886076 |
41 | AD9 | 0.62766 | 0.819277 |
42 | 1ZZ | 0.627451 | 0.880952 |
43 | TXA | 0.627451 | 0.876543 |
44 | OOB | 0.626263 | 0.875 |
45 | AMP MG | 0.625 | 0.825 |
46 | YLY | 0.623932 | 0.894118 |
47 | 3UK | 0.623762 | 0.864198 |
48 | HEJ | 0.623656 | 0.839506 |
49 | ACP | 0.623656 | 0.841463 |
50 | ATP | 0.623656 | 0.839506 |
51 | 50T | 0.623656 | 0.807229 |
52 | B5V | 0.617647 | 0.853659 |
53 | 5FA | 0.617021 | 0.839506 |
54 | AQP | 0.617021 | 0.839506 |
55 | APR | 0.617021 | 0.8625 |
56 | AR6 | 0.617021 | 0.8625 |
57 | ANP | 0.614583 | 0.819277 |
58 | 00A | 0.613861 | 0.833333 |
59 | AGS | 0.610526 | 0.821429 |
60 | B5Y | 0.609524 | 0.865854 |
61 | XAH | 0.603774 | 0.837209 |
62 | PR8 | 0.601942 | 0.869048 |
63 | DAL AMP | 0.6 | 0.875 |
64 | 9SN | 0.6 | 0.823529 |
65 | GAP | 0.597938 | 0.841463 |
66 | ACQ | 0.597938 | 0.841463 |
67 | A12 | 0.597826 | 0.831325 |
68 | AP2 | 0.597826 | 0.831325 |
69 | 3OD | 0.596154 | 0.8875 |
70 | AU1 | 0.595745 | 0.819277 |
71 | N0B | 0.595041 | 0.83908 |
72 | B5M | 0.59434 | 0.865854 |
73 | 9ZA | 0.594059 | 0.878049 |
74 | 9ZD | 0.594059 | 0.878049 |
75 | OAD | 0.592233 | 0.8875 |
76 | LAQ | 0.590909 | 0.837209 |
77 | HQG | 0.59 | 0.851852 |
78 | SRA | 0.588889 | 0.819277 |
79 | A1R | 0.588235 | 0.833333 |
80 | ATF | 0.585859 | 0.809524 |
81 | 4UV | 0.583333 | 0.843373 |
82 | 6YZ | 0.58 | 0.841463 |
83 | 5SV | 0.578431 | 0.845238 |
84 | 9X8 | 0.576923 | 0.865854 |
85 | V2G | 0.575758 | 0.845238 |
86 | ADQ | 0.572816 | 0.841463 |
87 | A22 | 0.568627 | 0.829268 |
88 | ADP MG | 0.568421 | 0.8375 |
89 | ADP BEF | 0.568421 | 0.8375 |
90 | SON | 0.568421 | 0.876543 |
91 | JNT | 0.567308 | 0.841463 |
92 | APC | 0.56701 | 0.831325 |
93 | FYA | 0.566038 | 0.851852 |
94 | TAT | 0.565657 | 0.831325 |
95 | T99 | 0.565657 | 0.831325 |
96 | 25A | 0.563107 | 0.839506 |
97 | OZV | 0.563107 | 0.839506 |
98 | ADV | 0.561224 | 0.853659 |
99 | RBY | 0.561224 | 0.853659 |
100 | MYR AMP | 0.560748 | 0.858824 |
101 | 4UU | 0.558559 | 0.843373 |
102 | A3R | 0.557692 | 0.833333 |
103 | 4UW | 0.552632 | 0.857143 |
104 | IOT | 0.547009 | 0.829545 |
105 | F2R | 0.546219 | 0.83908 |
106 | APC MG | 0.545455 | 0.817073 |
107 | ATP MG | 0.545455 | 0.8375 |
108 | ADP PO3 | 0.545455 | 0.8375 |
109 | 48N | 0.54386 | 0.86747 |
110 | BEF ADP | 0.54 | 0.817073 |
111 | ANP MG | 0.539216 | 0.829268 |
112 | TXD | 0.53913 | 0.833333 |
113 | MAP | 0.538462 | 0.8 |
114 | BIS | 0.537037 | 0.811765 |
115 | KMQ | 0.536364 | 0.876543 |
116 | TXE | 0.534483 | 0.811765 |
117 | SMM | 0.533981 | 0.833333 |
118 | 80F | 0.532787 | 0.83908 |
119 | 25L | 0.53211 | 0.829268 |
120 | ARG AMP | 0.530973 | 0.827586 |
121 | AFH | 0.530973 | 0.813953 |
122 | GA7 | 0.530973 | 0.853659 |
123 | LPA AMP | 0.530435 | 0.816092 |
124 | LMS | 0.526882 | 0.764045 |
125 | DQV | 0.526316 | 0.851852 |
126 | NAX | 0.525862 | 0.847059 |
127 | NAI | 0.525862 | 0.811765 |
128 | SAH | 0.524752 | 0.8125 |
129 | A5A | 0.524272 | 0.786517 |
130 | VO4 ADP | 0.524272 | 0.819277 |
131 | ALF ADP | 0.524272 | 0.77907 |
132 | TSB | 0.52381 | 0.777778 |
133 | G3A | 0.522124 | 0.802326 |
134 | OMR | 0.521368 | 0.870588 |
135 | SSA | 0.519231 | 0.78022 |
136 | G5P | 0.517544 | 0.802326 |
137 | 7MD | 0.517544 | 0.858824 |
138 | L3W | 0.516949 | 0.831325 |
139 | AP0 | 0.516949 | 0.823529 |
140 | MTA | 0.516484 | 0.797468 |
141 | EEM | 0.514563 | 0.819277 |
142 | VMS | 0.514286 | 0.769231 |
143 | 54H | 0.514286 | 0.769231 |
144 | LSS | 0.514019 | 0.802198 |
145 | GTA | 0.513043 | 0.816092 |
146 | 6V0 | 0.512821 | 0.802326 |
147 | DND | 0.512821 | 0.853659 |
148 | BT5 | 0.512195 | 0.850575 |
149 | XYA | 0.511628 | 0.728395 |
150 | RAB | 0.511628 | 0.728395 |
151 | ADN | 0.511628 | 0.728395 |
152 | 5AS | 0.510204 | 0.741935 |
153 | 5X8 | 0.51 | 0.810127 |
154 | 53H | 0.509434 | 0.76087 |
155 | 5CA | 0.509434 | 0.78022 |
156 | M24 | 0.507937 | 0.804598 |
157 | COD | 0.504065 | 0.852273 |
158 | GSU | 0.5 | 0.820225 |
159 | 52H | 0.5 | 0.76087 |
160 | CNA | 0.5 | 0.853659 |
161 | DSZ | 0.5 | 0.8 |
162 | AOC | 0.5 | 0.753086 |
163 | KAA | 0.5 | 0.774194 |
164 | SA8 | 0.5 | 0.839506 |
165 | ALF ADP 3PG | 0.495798 | 0.813953 |
166 | AF3 ADP 3PG | 0.495798 | 0.813953 |
167 | AHZ | 0.495726 | 0.858824 |
168 | JB6 | 0.495495 | 0.855422 |
169 | NVA LMS | 0.495413 | 0.813187 |
170 | G5A | 0.495146 | 0.78022 |
171 | SFG | 0.49505 | 0.775 |
172 | 5CD | 0.494382 | 0.716049 |
173 | D4F | 0.492188 | 0.837209 |
174 | T5A | 0.491803 | 0.818182 |
175 | ADJ | 0.491803 | 0.827586 |
176 | ADP BMA | 0.490909 | 0.819277 |
177 | LEU LMS | 0.490909 | 0.791209 |
178 | SAM | 0.490385 | 0.841463 |
179 | 2A5 | 0.490196 | 0.819277 |
180 | 3DH | 0.489362 | 0.775 |
181 | DTA | 0.48913 | 0.722892 |
182 | NAQ | 0.488372 | 0.845238 |
183 | UP5 | 0.487395 | 0.821429 |
184 | TAD | 0.487179 | 0.835294 |
185 | AMP DBH | 0.486957 | 0.797619 |
186 | NSS | 0.486239 | 0.78022 |
187 | 6AD | 0.485714 | 0.835294 |
188 | PAP | 0.485437 | 0.82716 |
189 | A3D | 0.484127 | 0.864198 |
190 | 5N5 | 0.483146 | 0.707317 |
191 | SAI | 0.480769 | 0.780488 |
192 | NAE | 0.48062 | 0.865854 |
193 | NAD | 0.48 | 0.851852 |
194 | 139 | 0.479675 | 0.804598 |
195 | 4TC | 0.479339 | 0.823529 |
196 | 7MC | 0.479339 | 0.860465 |
197 | UPA | 0.479339 | 0.811765 |
198 | 7D5 | 0.478723 | 0.761905 |
199 | EP4 | 0.478261 | 0.756098 |
200 | YSA | 0.478261 | 0.78022 |
201 | A4D | 0.477778 | 0.728395 |
202 | S7M | 0.476636 | 0.797619 |
203 | A4P | 0.47541 | 0.76087 |
204 | 7D3 | 0.474747 | 0.764706 |
205 | J4G | 0.473214 | 0.9125 |
206 | M2T | 0.473118 | 0.759036 |
207 | 0UM | 0.472727 | 0.764706 |
208 | PPS | 0.471698 | 0.764045 |
209 | ATR | 0.471154 | 0.814815 |
210 | 7D4 | 0.470588 | 0.764706 |
211 | A3P | 0.47 | 0.8375 |
212 | ATP A | 0.469565 | 0.82716 |
213 | ATP A A A | 0.469565 | 0.82716 |
214 | 9K8 | 0.469027 | 0.71875 |
215 | 62X | 0.468468 | 0.790698 |
216 | 8X1 | 0.46789 | 0.774194 |
217 | EAD | 0.466165 | 0.825581 |
218 | AR6 AR6 | 0.466102 | 0.839506 |
219 | H1Q | 0.466019 | 0.804878 |
220 | K15 | 0.464286 | 0.788235 |
221 | GEK | 0.463636 | 0.804878 |
222 | P1H | 0.463235 | 0.848837 |
223 | ZID | 0.462121 | 0.841463 |
224 | NWW | 0.461538 | 0.675 |
225 | A7D | 0.460784 | 0.777778 |
226 | P5A | 0.460177 | 0.765957 |
227 | 6RE | 0.459184 | 0.72093 |
228 | A2R | 0.458716 | 0.851852 |
229 | 8PZ | 0.456897 | 0.78022 |
230 | BTX | 0.456693 | 0.83908 |
231 | FB0 | 0.456522 | 0.844444 |
232 | ITT | 0.456311 | 0.792683 |
233 | A2P | 0.455446 | 0.825 |
234 | ARU | 0.455357 | 0.793103 |
235 | NAD TDB | 0.455285 | 0.839506 |
236 | NAD IBO | 0.455285 | 0.839506 |
237 | DSH | 0.454545 | 0.75 |
238 | 3AM | 0.453608 | 0.802469 |
239 | DZD | 0.453125 | 0.835294 |
240 | NDE | 0.452555 | 0.831325 |
241 | J7C | 0.45 | 0.729412 |
242 | ZAS | 0.44898 | 0.705882 |
243 | V3L | 0.448598 | 0.8625 |
244 | WSA | 0.447154 | 0.788889 |
245 | A3S | 0.446602 | 0.765432 |
246 | NAJ PZO | 0.446154 | 0.781609 |
247 | S4M | 0.445545 | 0.770115 |
248 | 6MZ | 0.445545 | 0.85 |
249 | AMP NAD | 0.445312 | 0.851852 |
250 | SXZ | 0.443478 | 0.819277 |
251 | MAO | 0.441176 | 0.845238 |
252 | B1U | 0.440678 | 0.704082 |
253 | FDA | 0.439716 | 0.771739 |
254 | VRT | 0.439252 | 0.792683 |
255 | HFD | 0.439252 | 0.8 |
256 | JSQ | 0.439252 | 0.8 |
257 | A3T | 0.438095 | 0.753086 |
258 | NDC | 0.435714 | 0.823529 |
259 | IMO | 0.435644 | 0.802469 |
260 | A3N | 0.435644 | 0.702381 |
261 | 6IA | 0.435185 | 0.857143 |
262 | 0WD | 0.434109 | 0.802326 |
263 | NAJ PYZ | 0.432836 | 0.747253 |
264 | NO7 | 0.432432 | 0.788235 |
265 | GJV | 0.431373 | 0.712644 |
266 | OZP | 0.430894 | 0.77381 |
267 | KOY | 0.430894 | 0.780488 |
268 | A5D | 0.429907 | 0.722892 |
269 | NVA 2AD | 0.429907 | 0.783133 |
270 | 2AM | 0.428571 | 0.792683 |
271 | FNK | 0.428571 | 0.784946 |
272 | KYE | 0.428571 | 0.738636 |
273 | KB1 | 0.42735 | 0.744186 |
274 | 2SA | 0.427273 | 0.876543 |
275 | CAO | 0.426471 | 0.815217 |
276 | KXW | 0.42623 | 0.752941 |
277 | 4YB | 0.42623 | 0.802198 |
278 | NA7 | 0.426087 | 0.831325 |
279 | O02 | 0.425926 | 0.802326 |
280 | NEC | 0.425743 | 0.686747 |
281 | A3G | 0.425743 | 0.756098 |
282 | S8M | 0.424779 | 0.783133 |
283 | QXP | 0.424779 | 0.709677 |
284 | 2VA | 0.424528 | 0.73494 |
285 | CUU | 0.424528 | 0.839506 |
286 | 4TA | 0.423077 | 0.806818 |
287 | 1HE | 0.422535 | 0.866667 |
288 | 5AD | 0.422222 | 0.683544 |
289 | 3AT | 0.422018 | 0.839506 |
290 | 7C5 | 0.421488 | 0.752941 |
291 | 8Q2 | 0.420635 | 0.755319 |
292 | K3K | 0.420168 | 0.717647 |
293 | 38V | 0.419118 | 0.795455 |
294 | TXP | 0.418605 | 0.823529 |
295 | AAT | 0.418182 | 0.712644 |
296 | 6FA | 0.416667 | 0.797753 |
297 | COS | 0.416058 | 0.824176 |
298 | HY8 | 0.416 | 0.755814 |
299 | OVE | 0.415842 | 0.785714 |
300 | ODP | 0.415385 | 0.793103 |
301 | NJP | 0.415385 | 0.821429 |
302 | MHZ | 0.415094 | 0.781609 |
303 | PGS | 0.415094 | 0.770115 |
304 | 0T1 | 0.414815 | 0.822222 |
305 | KH3 | 0.414634 | 0.77907 |
306 | AV2 | 0.414414 | 0.77381 |
307 | NWQ | 0.414141 | 0.7 |
308 | QXG | 0.413793 | 0.702128 |
309 | K3E | 0.413223 | 0.709302 |
310 | SO8 | 0.412844 | 0.746988 |
311 | AVV | 0.412281 | 0.802326 |
312 | SOP | 0.411348 | 0.844444 |
313 | HZ2 | 0.41129 | 0.755814 |
314 | DAT | 0.411215 | 0.807229 |
315 | FAS | 0.410959 | 0.806818 |
316 | SFD | 0.410959 | 0.72 |
317 | FAD | 0.410959 | 0.806818 |
318 | NPW | 0.410853 | 0.837209 |
319 | NDP | 0.410853 | 0.802326 |
320 | V47 | 0.410714 | 0.7625 |
321 | ETB | 0.410448 | 0.873563 |
322 | DCA | 0.410448 | 0.822222 |
323 | R2V | 0.410256 | 0.709677 |
324 | 3NZ | 0.410256 | 0.783133 |
325 | ACO | 0.410072 | 0.835165 |
326 | Q2M | 0.409449 | 0.755814 |
327 | Q34 | 0.409449 | 0.719101 |
328 | F0P | 0.409449 | 0.77381 |
329 | DTP | 0.409091 | 0.807229 |
330 | 1VU | 0.408451 | 0.815217 |
331 | NZQ | 0.407692 | 0.813953 |
332 | P5F | 0.406452 | 0.782609 |
333 | Z5A | 0.405797 | 0.76087 |
334 | 30N | 0.405797 | 0.773196 |
335 | 2MC | 0.405594 | 0.789474 |
336 | K2H | 0.405172 | 0.738095 |
337 | LQJ | 0.404959 | 0.817073 |
338 | COA | 0.404412 | 0.842697 |
339 | 3KK | 0.404255 | 0.824176 |
340 | FYN | 0.404255 | 0.842697 |
341 | Y3J | 0.404255 | 0.646341 |
342 | AMZ | 0.40404 | 0.792683 |
343 | C2R | 0.40404 | 0.804878 |
344 | D3Y | 0.403509 | 0.746988 |
345 | GGZ | 0.403509 | 0.741573 |
346 | PLP AAD | 0.402985 | 0.793478 |
347 | IVC | 0.402778 | 0.833333 |
348 | BCO | 0.402778 | 0.824176 |
349 | 3HC | 0.402778 | 0.833333 |
350 | A1S | 0.402778 | 0.865169 |
351 | MLC | 0.402778 | 0.844444 |
352 | 7D7 | 0.402174 | 0.662651 |
353 | A6D | 0.401709 | 0.67033 |
354 | 649 | 0.401575 | 0.765957 |
355 | N37 | 0.401575 | 0.759036 |
356 | Q2P | 0.401515 | 0.719101 |
357 | OXK | 0.401408 | 0.844444 |
358 | COK | 0.401408 | 0.824176 |
359 | FME ARG THR GLY ASN ALA ASP ND7 | 0.401198 | 0.868132 |
360 | 62F | 0.4 | 0.795455 |
361 | CAA | 0.4 | 0.833333 |
362 | 6C6 | 0.4 | 0.831325 |
363 | 71V | 0.4 | 0.790698 |
364 | FAM | 0.4 | 0.804348 |
365 | FCX | 0.4 | 0.815217 |
This union binding pocket(no: 1) in the query (biounit: 5xet.bio1) has 26 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |