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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 | 5VAD | Kd = 0.76 nM | 91Y | C21 H24 N4 O2 | c1ccc2c(c1.... |
2 | 4HVC | - | HFG | C16 H17 Br Cl N3 O3 | c1c2c(cc(c.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 5XIJ | ic50 = 67 nM | 873 | C16 H21 N3 O3 | c1ccc2c(c1.... |
2 | 5XIH | ic50 = 68 nM | 86U | C16 H17 F2 N3 O2 | c1c2c(cc(c.... |
3 | 5XIQ | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
4 | 5XII | ic50 = 72 nM | 86X | C16 H17 Cl F N3 O2 | c1c2c(cc(c.... |
5 | 5XIK | - | 87C | C16 H23 N3 O3 | C1CCC2=C(C.... |
6 | 5XIG | ic50 = 350 nM | 87F | C16 H19 N3 O2 | c1ccc2c(c1.... |
7 | 4YDQ | Kd ~ 300 nM | HFG | C16 H17 Br Cl N3 O3 | c1c2c(cc(c.... |
8 | 4Q15 | ic50 = 275 nM | HFG | C16 H17 Br Cl N3 O3 | c1c2c(cc(c.... |
9 | 5IFU | ic50 = 34 uM | GBM | C23 H28 Cl N3 O5 S | COc1ccc(cc.... |
10 | 4WI1 | ic50 = 5 uM | 3O6 | C18 H13 F5 N4 O | Cn1c(c(c(n.... |
11 | 5VAD | Kd = 0.76 nM | 91Y | C21 H24 N4 O2 | c1ccc2c(c1.... |
12 | 4HVC | - | HFG | C16 H17 Br Cl N3 O3 | c1c2c(cc(c.... |
13 | 5XIO | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | ANP MG | 1 | 1 |
2 | ADP BEF | 0.794872 | 0.957747 |
3 | ADP MG | 0.794872 | 0.957747 |
4 | ATP MG | 0.756098 | 0.957747 |
5 | ADP PO3 | 0.756098 | 0.957747 |
6 | BEF ADP | 0.746988 | 0.931507 |
7 | VO4 ADP | 0.72093 | 0.932432 |
8 | ALF ADP | 0.72093 | 0.883117 |
9 | AMP MG | 0.717949 | 0.943662 |
10 | AMP | 0.683544 | 0.930556 |
11 | A | 0.683544 | 0.930556 |
12 | A2D | 0.679012 | 0.931507 |
13 | GAP | 0.678161 | 0.906667 |
14 | ADP | 0.674699 | 0.931507 |
15 | ADP BMA | 0.666667 | 0.906667 |
16 | BA3 | 0.662651 | 0.931507 |
17 | AU1 | 0.658824 | 0.958904 |
18 | ABM | 0.658537 | 0.905405 |
19 | 45A | 0.658537 | 0.905405 |
20 | APC MG | 0.655172 | 0.931507 |
21 | B4P | 0.654762 | 0.931507 |
22 | AP5 | 0.654762 | 0.931507 |
23 | ATP A A A | 0.649485 | 0.944444 |
24 | ATP A | 0.649485 | 0.944444 |
25 | AN2 | 0.647059 | 0.945205 |
26 | AT4 | 0.647059 | 0.894737 |
27 | AP2 | 0.642857 | 0.894737 |
28 | A12 | 0.642857 | 0.894737 |
29 | DAL AMP | 0.641304 | 0.918919 |
30 | ANP | 0.640449 | 0.958904 |
31 | M33 | 0.639535 | 0.918919 |
32 | SRA | 0.634146 | 0.881579 |
33 | HEJ | 0.632184 | 0.931507 |
34 | ATP | 0.632184 | 0.931507 |
35 | ACP | 0.632184 | 0.906667 |
36 | AR6 | 0.625 | 0.931507 |
37 | PRX | 0.625 | 0.881579 |
38 | APR | 0.625 | 0.931507 |
39 | 5FA | 0.625 | 0.931507 |
40 | APC | 0.625 | 0.894737 |
41 | AQP | 0.625 | 0.931507 |
42 | CA0 | 0.62069 | 0.906667 |
43 | ADX | 0.62069 | 0.839506 |
44 | AD9 | 0.617977 | 0.906667 |
45 | AGS | 0.617977 | 0.883117 |
46 | 50T | 0.613636 | 0.893333 |
47 | KG4 | 0.613636 | 0.906667 |
48 | MYR AMP | 0.612245 | 0.829268 |
49 | AR6 AR6 | 0.607843 | 0.931507 |
50 | MAP | 0.606383 | 0.933333 |
51 | ACQ | 0.604396 | 0.906667 |
52 | TAT | 0.604396 | 0.894737 |
53 | T99 | 0.604396 | 0.894737 |
54 | RBY | 0.6 | 0.894737 |
55 | ADV | 0.6 | 0.894737 |
56 | V2G | 0.597826 | 0.884615 |
57 | AHZ | 0.596154 | 0.829268 |
58 | ARG AMP | 0.592233 | 0.819277 |
59 | ATF | 0.591398 | 0.894737 |
60 | AMP DBH | 0.588235 | 0.881579 |
61 | 6YZ | 0.585106 | 0.906667 |
62 | SRP | 0.585106 | 0.894737 |
63 | LMS | 0.583333 | 0.839506 |
64 | 9X8 | 0.581633 | 0.883117 |
65 | 8LE | 0.580645 | 0.883117 |
66 | 5AL | 0.580645 | 0.918919 |
67 | 5AS | 0.579545 | 0.790698 |
68 | AF3 ADP 3PG | 0.579439 | 0.85 |
69 | ALF ADP 3PG | 0.579439 | 0.85 |
70 | HQG | 0.578947 | 0.918919 |
71 | NAD TDB | 0.574074 | 0.931507 |
72 | NAD IBO | 0.574074 | 0.931507 |
73 | SON | 0.573034 | 0.894737 |
74 | QA7 | 0.572917 | 0.883117 |
75 | A22 | 0.572917 | 0.918919 |
76 | JNT | 0.571429 | 0.906667 |
77 | 8LH | 0.568421 | 0.894737 |
78 | 5SV | 0.56701 | 0.8375 |
79 | 9ZD | 0.56701 | 0.896104 |
80 | 9ZA | 0.56701 | 0.896104 |
81 | OAD | 0.565657 | 0.906667 |
82 | ADQ | 0.561224 | 0.906667 |
83 | A3R | 0.561224 | 0.871795 |
84 | 4AD | 0.561224 | 0.907895 |
85 | AMO | 0.561224 | 0.894737 |
86 | A1R | 0.561224 | 0.871795 |
87 | 8LQ | 0.556701 | 0.894737 |
88 | AHX | 0.555556 | 0.884615 |
89 | DLL | 0.555556 | 0.918919 |
90 | 3OD | 0.554455 | 0.906667 |
91 | NB8 | 0.554455 | 0.884615 |
92 | AOC | 0.551724 | 0.810811 |
93 | ADN | 0.551282 | 0.808219 |
94 | XYA | 0.551282 | 0.808219 |
95 | RAB | 0.551282 | 0.808219 |
96 | OOB | 0.55102 | 0.918919 |
97 | 25A | 0.55102 | 0.931507 |
98 | 8QN | 0.55102 | 0.918919 |
99 | OZV | 0.55102 | 0.931507 |
100 | PO4 PO4 A A A A PO4 | 0.55 | 0.916667 |
101 | LPA AMP | 0.546296 | 0.829268 |
102 | PAJ | 0.545455 | 0.85 |
103 | LAD | 0.544554 | 0.85 |
104 | WAQ | 0.544554 | 0.871795 |
105 | 4TA | 0.54386 | 0.819277 |
106 | AMP NAD | 0.54386 | 0.918919 |
107 | NAD | 0.54386 | 0.945205 |
108 | NAJ PZO | 0.543103 | 0.884615 |
109 | 3DH | 0.541176 | 0.763158 |
110 | 00A | 0.54 | 0.871795 |
111 | 1ZZ | 0.539216 | 0.829268 |
112 | FYA | 0.539216 | 0.893333 |
113 | BIS | 0.539216 | 0.871795 |
114 | TXA | 0.539216 | 0.894737 |
115 | ME8 | 0.539216 | 0.829268 |
116 | KMQ | 0.538462 | 0.894737 |
117 | 5N5 | 0.5375 | 0.783784 |
118 | 3UK | 0.534653 | 0.906667 |
119 | A3D | 0.534483 | 0.932432 |
120 | 25L | 0.533981 | 0.918919 |
121 | AFH | 0.53271 | 0.85 |
122 | 5CD | 0.530864 | 0.794521 |
123 | A4D | 0.530864 | 0.783784 |
124 | PR8 | 0.529412 | 0.839506 |
125 | B5V | 0.529412 | 0.894737 |
126 | 9SN | 0.528846 | 0.860759 |
127 | H1Q | 0.526882 | 0.917808 |
128 | G5A | 0.526316 | 0.790698 |
129 | NAJ PYZ | 0.525 | 0.841463 |
130 | NAQ | 0.525 | 0.884615 |
131 | JB6 | 0.524272 | 0.871795 |
132 | PTJ | 0.524272 | 0.860759 |
133 | FA5 | 0.52381 | 0.894737 |
134 | XAH | 0.518868 | 0.851852 |
135 | 48N | 0.518182 | 0.860759 |
136 | YLP | 0.518182 | 0.809524 |
137 | NAE | 0.516667 | 0.907895 |
138 | Z5A | 0.516393 | 0.833333 |
139 | PAP | 0.515789 | 0.917808 |
140 | EP4 | 0.511905 | 0.74359 |
141 | A5A | 0.510204 | 0.819277 |
142 | TSB | 0.51 | 0.809524 |
143 | B5M | 0.509434 | 0.883117 |
144 | B5Y | 0.509434 | 0.883117 |
145 | G3A | 0.509259 | 0.860759 |
146 | OMR | 0.508929 | 0.819277 |
147 | ZID | 0.508197 | 0.932432 |
148 | DTA | 0.505882 | 0.776316 |
149 | M2T | 0.505882 | 0.746835 |
150 | 6RE | 0.505618 | 0.75 |
151 | SSA | 0.50505 | 0.790698 |
152 | 7MD | 0.504587 | 0.851852 |
153 | G5P | 0.504587 | 0.860759 |
154 | YLB | 0.504425 | 0.809524 |
155 | YLC | 0.504425 | 0.829268 |
156 | A3P | 0.5 | 0.930556 |
157 | 54H | 0.5 | 0.8 |
158 | TAD | 0.5 | 0.85 |
159 | NSS | 0.5 | 0.811765 |
160 | DQV | 0.5 | 0.918919 |
161 | DND | 0.5 | 0.92 |
162 | UP5 | 0.5 | 0.883117 |
163 | 52H | 0.5 | 0.790698 |
164 | 4UV | 0.5 | 0.883117 |
165 | GTA | 0.5 | 0.851852 |
166 | MTA | 0.5 | 0.763158 |
167 | VMS | 0.5 | 0.8 |
168 | NAI | 0.5 | 0.871795 |
169 | TXE | 0.495575 | 0.871795 |
170 | NVA LMS | 0.495146 | 0.784091 |
171 | 8X1 | 0.49505 | 0.764045 |
172 | 53H | 0.49505 | 0.790698 |
173 | 5CA | 0.49505 | 0.790698 |
174 | J7C | 0.494505 | 0.7375 |
175 | A3N | 0.494505 | 0.753247 |
176 | 7D5 | 0.494253 | 0.842105 |
177 | 139 | 0.491379 | 0.839506 |
178 | L3W | 0.491228 | 0.894737 |
179 | 4TC | 0.491228 | 0.860759 |
180 | AP0 | 0.491228 | 0.860759 |
181 | GA7 | 0.490909 | 0.87013 |
182 | 4UU | 0.490909 | 0.883117 |
183 | LEU LMS | 0.490385 | 0.761364 |
184 | 2A5 | 0.489583 | 0.857143 |
185 | 6MZ | 0.48913 | 0.891892 |
186 | 7D3 | 0.48913 | 0.844156 |
187 | S4M | 0.48913 | 0.678161 |
188 | AYB | 0.487179 | 0.8 |
189 | 6V0 | 0.486726 | 0.860759 |
190 | TXD | 0.486726 | 0.871795 |
191 | NAX | 0.486726 | 0.839506 |
192 | P5A | 0.485714 | 0.755556 |
193 | LSS | 0.485437 | 0.772727 |
194 | DSZ | 0.485437 | 0.790698 |
195 | ATR | 0.484536 | 0.90411 |
196 | NDE | 0.484375 | 0.92 |
197 | MAO | 0.483871 | 0.771084 |
198 | A2P | 0.483871 | 0.916667 |
199 | 3AM | 0.483146 | 0.890411 |
200 | F2R | 0.483051 | 0.809524 |
201 | TYM | 0.482456 | 0.894737 |
202 | LAQ | 0.482143 | 0.829268 |
203 | 9K8 | 0.481132 | 0.706522 |
204 | YLA | 0.478632 | 0.809524 |
205 | 7MC | 0.478261 | 0.831325 |
206 | UPA | 0.478261 | 0.871795 |
207 | ZAS | 0.477778 | 0.826667 |
208 | NDC | 0.476923 | 0.884615 |
209 | A4P | 0.474138 | 0.790698 |
210 | 4UW | 0.473684 | 0.85 |
211 | GJV | 0.473118 | 0.740741 |
212 | GSU | 0.471698 | 0.790698 |
213 | KAA | 0.471698 | 0.764045 |
214 | IOT | 0.470085 | 0.8 |
215 | PPS | 0.47 | 0.817073 |
216 | 5AD | 0.469136 | 0.736111 |
217 | 7D4 | 0.46875 | 0.844156 |
218 | 8PZ | 0.46789 | 0.790698 |
219 | DSH | 0.467391 | 0.716049 |
220 | BTX | 0.466667 | 0.809524 |
221 | COD | 0.466667 | 0.781609 |
222 | NMN AMP PO4 | 0.466667 | 0.883117 |
223 | T5A | 0.466102 | 0.809524 |
224 | ADJ | 0.466102 | 0.819277 |
225 | AV2 | 0.465347 | 0.855263 |
226 | O02 | 0.464646 | 0.884615 |
227 | 5X8 | 0.463918 | 0.753247 |
228 | YSA | 0.463636 | 0.790698 |
229 | B1U | 0.463636 | 0.786517 |
230 | BT5 | 0.46281 | 0.8 |
231 | IMO | 0.462366 | 0.890411 |
232 | CNA | 0.462185 | 0.92 |
233 | SAM | 0.46 | 0.702381 |
234 | V3L | 0.46 | 0.931507 |
235 | 80F | 0.459016 | 0.809524 |
236 | NWW | 0.458824 | 0.726027 |
237 | OVE | 0.456522 | 0.844156 |
238 | A2R | 0.456311 | 0.918919 |
239 | 2AM | 0.455556 | 0.878378 |
240 | N01 | 0.455285 | 0.918919 |
241 | ITT | 0.453608 | 0.878378 |
242 | MHZ | 0.453608 | 0.709302 |
243 | NAD BBN | 0.452555 | 0.876543 |
244 | A3G | 0.451613 | 0.766234 |
245 | NEC | 0.451613 | 0.714286 |
246 | 6C6 | 0.45 | 0.846154 |
247 | SFG | 0.44898 | 0.74026 |
248 | YLY | 0.448 | 0.8 |
249 | QXP | 0.447619 | 0.755814 |
250 | S7M | 0.446602 | 0.702381 |
251 | SMM | 0.446602 | 0.697674 |
252 | NAD CJ3 | 0.446043 | 0.845238 |
253 | 6IA | 0.445545 | 0.804878 |
254 | J4G | 0.444444 | 0.883117 |
255 | ENQ | 0.444444 | 0.90411 |
256 | CNV FAD | 0.443662 | 0.764045 |
257 | A7D | 0.443299 | 0.766234 |
258 | NO7 | 0.442308 | 0.87013 |
259 | 6AD | 0.441176 | 0.85 |
260 | SA8 | 0.44 | 0.698795 |
261 | DZD | 0.439024 | 0.85 |
262 | N0B | 0.4375 | 0.809524 |
263 | 71V | 0.4375 | 0.848101 |
264 | M24 | 0.436508 | 0.8625 |
265 | SAI | 0.435644 | 0.725 |
266 | HFD | 0.435644 | 0.883117 |
267 | SAH | 0.435644 | 0.734177 |
268 | JSQ | 0.435644 | 0.883117 |
269 | QXG | 0.435185 | 0.747126 |
270 | NA7 | 0.435185 | 0.894737 |
271 | 4YB | 0.434783 | 0.772727 |
272 | DAT | 0.434343 | 0.844156 |
273 | CUU | 0.434343 | 0.905405 |
274 | GEK | 0.433962 | 0.75 |
275 | WSA | 0.432203 | 0.8 |
276 | 649 | 0.432203 | 0.755556 |
277 | EAD | 0.430769 | 0.839506 |
278 | FAD NBT | 0.430556 | 0.76087 |
279 | Y3J | 0.430233 | 0.716216 |
280 | 0UM | 0.429907 | 0.690476 |
281 | 7C5 | 0.429825 | 0.78481 |
282 | COA FLC | 0.429688 | 0.781609 |
283 | A3S | 0.428571 | 0.776316 |
284 | K3K | 0.428571 | 0.769231 |
285 | FAD CNX | 0.428571 | 0.701031 |
286 | P1H | 0.428571 | 0.819277 |
287 | 7D7 | 0.428571 | 0.733333 |
288 | EEM | 0.427184 | 0.702381 |
289 | NAP | 0.426357 | 0.932432 |
290 | ARU | 0.425926 | 0.804878 |
291 | A5D | 0.425743 | 0.776316 |
292 | KY2 | 0.424528 | 0.702381 |
293 | NWQ | 0.423913 | 0.706667 |
294 | 2SA | 0.423077 | 0.87013 |
295 | TAP | 0.423077 | 0.896104 |
296 | DAL FAD PER | 0.422819 | 0.758242 |
297 | NDP DTT | 0.422222 | 0.809524 |
298 | GDP AF3 | 0.422018 | 0.807229 |
299 | D4F | 0.421875 | 0.829268 |
300 | N5O | 0.421053 | 0.730769 |
301 | D5M | 0.421053 | 0.842105 |
302 | DA | 0.421053 | 0.842105 |
303 | K3E | 0.421053 | 0.759494 |
304 | AVV | 0.420561 | 0.860759 |
305 | A3T | 0.42 | 0.786667 |
306 | NA0 | 0.419847 | 0.92 |
307 | NIA | 0.419355 | 0.858974 |
308 | NHD | 0.419355 | 0.918919 |
309 | V47 | 0.419048 | 0.773333 |
310 | NAD NDT | 0.418919 | 0.755319 |
311 | R2V | 0.418182 | 0.755814 |
312 | 3AT | 0.417476 | 0.905405 |
313 | DTP | 0.417476 | 0.844156 |
314 | AAM | 0.416667 | 0.930556 |
315 | 8Q2 | 0.416667 | 0.764045 |
316 | P33 FDA | 0.416107 | 0.73913 |
317 | P6G FDA | 0.416107 | 0.764045 |
318 | FDA | 0.416058 | 0.781609 |
319 | FAD NBA | 0.415584 | 0.701031 |
320 | 38V | 0.415385 | 0.829268 |
321 | KOY | 0.415254 | 0.792208 |
322 | GDP BEF | 0.415094 | 0.848101 |
323 | AAT | 0.413462 | 0.698795 |
324 | DZ4 | 0.413462 | 0.87013 |
325 | AMZ | 0.413043 | 0.853333 |
326 | N5A | 0.412371 | 0.705128 |
327 | PAX | 0.412214 | 0.819277 |
328 | FB0 | 0.411765 | 0.755556 |
329 | GTP MG | 0.411215 | 0.87013 |
330 | APC G U | 0.410853 | 0.825 |
331 | PGS | 0.41 | 0.848101 |
332 | K15 | 0.409091 | 0.674419 |
333 | A6D | 0.409091 | 0.777778 |
334 | 0WD | 0.408 | 0.860759 |
335 | FAD T2C | 0.407895 | 0.723404 |
336 | 6K6 | 0.407407 | 0.891892 |
337 | BUA COA | 0.405797 | 0.764045 |
338 | KY8 | 0.405405 | 0.719512 |
339 | K2K | 0.405405 | 0.707317 |
340 | AIR | 0.404494 | 0.863014 |
341 | QQX | 0.404255 | 0.794872 |
342 | KYB | 0.40367 | 0.702381 |
343 | NAJ | 0.403226 | 0.918919 |
344 | O05 | 0.401786 | 0.811765 |
345 | SXZ | 0.401786 | 0.702381 |
346 | NFD | 0.401575 | 0.896104 |
347 | LQJ | 0.4 | 0.905405 |
348 | QQY | 0.4 | 0.805195 |
349 | 7DD | 0.4 | 0.917808 |
350 | K2H | 0.4 | 0.725 |
351 | ACK | 0.4 | 0.849315 |
352 | 62X | 0.4 | 0.659091 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GNP | 0.8566 |
This union binding pocket(no: 1) in the query (biounit: 5vad.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5vad.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 5vad.bio1) has 33 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 5vad.bio1) has 33 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |