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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 266 families. | |||||
1 | 1WKW | - | GTA | C21 H30 N10 O17 P3 | C[n+]1cn(c.... |
2 | 1EJ4 | - | M7G | C11 H19 N5 O11 P2 | CN1CN(C2=C.... |
3 | 2V8W | Kd = 146 nM | MGO | C12 H20 N4 O14 P3 | C[n+]1cn(c.... |
4 | 2V8Y | Kd = 1.96 uM | MGV | C17 H20 F N5 O8 P | c1cc(ccc1C.... |
5 | 2V8X | Kd = 6.95 uM | MGQ | C17 H21 N5 O8 P | c1ccc(cc1).... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 220 families. | |||||
1 | 1WKW | - | GTA | C21 H30 N10 O17 P3 | C[n+]1cn(c.... |
2 | 3HXG | Kd = 0.27 uM | GTA | C21 H30 N10 O17 P3 | C[n+]1cn(c.... |
3 | 1EJ4 | - | M7G | C11 H19 N5 O11 P2 | CN1CN(C2=C.... |
4 | 2V8W | Kd = 146 nM | MGO | C12 H20 N4 O14 P3 | C[n+]1cn(c.... |
5 | 2V8Y | Kd = 1.96 uM | MGV | C17 H20 F N5 O8 P | c1cc(ccc1C.... |
6 | 2V8X | Kd = 6.95 uM | MGQ | C17 H21 N5 O8 P | c1ccc(cc1).... |
7 | 3M94 | - | M7M | C13 H23 N5 O11 P2 | CN1CN(C2=C.... |
8 | 2JGB | Ka = 410000 M^-1 | MGT | C11 H20 N5 O14 P3 | CN1CN(C2=C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GTA | 1 | 1 |
2 | 6G0 | 0.729167 | 0.974684 |
3 | MGP | 0.71875 | 0.974684 |
4 | BA3 | 0.703297 | 0.886076 |
5 | G3A | 0.698113 | 0.962025 |
6 | B4P | 0.695652 | 0.886076 |
7 | AP5 | 0.695652 | 0.886076 |
8 | G5P | 0.691589 | 0.962025 |
9 | GTG | 0.688679 | 1 |
10 | 5FA | 0.666667 | 0.886076 |
11 | AQP | 0.666667 | 0.886076 |
12 | A2D | 0.663043 | 0.886076 |
13 | ATP | 0.65625 | 0.886076 |
14 | HEJ | 0.65625 | 0.886076 |
15 | G7M | 0.652632 | 0.962025 |
16 | AGS | 0.642857 | 0.843373 |
17 | M33 | 0.628866 | 0.898734 |
18 | ADP | 0.625 | 0.886076 |
19 | A4P | 0.62069 | 0.862069 |
20 | AT4 | 0.618557 | 0.853659 |
21 | AN2 | 0.618557 | 0.875 |
22 | AR6 | 0.616162 | 0.8625 |
23 | APR | 0.616162 | 0.8625 |
24 | ANP | 0.613861 | 0.864198 |
25 | AD9 | 0.61 | 0.864198 |
26 | ACP | 0.606061 | 0.864198 |
27 | ACQ | 0.598039 | 0.864198 |
28 | 6YZ | 0.596154 | 0.864198 |
29 | ADX | 0.59596 | 0.784091 |
30 | ATF | 0.586538 | 0.853659 |
31 | PRX | 0.584158 | 0.819277 |
32 | UP5 | 0.581197 | 0.865854 |
33 | CA0 | 0.58 | 0.864198 |
34 | A | 0.578947 | 0.860759 |
35 | AMP | 0.578947 | 0.860759 |
36 | 45A | 0.57732 | 0.8625 |
37 | ABM | 0.57732 | 0.8625 |
38 | HQG | 0.575472 | 0.875 |
39 | 50T | 0.574257 | 0.851852 |
40 | KG4 | 0.574257 | 0.864198 |
41 | A1R | 0.574074 | 0.811765 |
42 | ADQ | 0.574074 | 0.864198 |
43 | A3R | 0.574074 | 0.811765 |
44 | T5A | 0.570248 | 0.818182 |
45 | A22 | 0.570093 | 0.898734 |
46 | JNT | 0.568807 | 0.841463 |
47 | 5SV | 0.564815 | 0.781609 |
48 | OAD | 0.563636 | 0.8875 |
49 | 9X8 | 0.563636 | 0.843373 |
50 | 25L | 0.5625 | 0.898734 |
51 | 5AL | 0.561905 | 0.875 |
52 | 8LE | 0.561905 | 0.843373 |
53 | AMP MG | 0.556701 | 0.848101 |
54 | QA7 | 0.555556 | 0.843373 |
55 | 8LQ | 0.555556 | 0.853659 |
56 | 3OD | 0.553571 | 0.8875 |
57 | TAT | 0.552381 | 0.853659 |
58 | T99 | 0.552381 | 0.853659 |
59 | 8LH | 0.551402 | 0.853659 |
60 | 8QN | 0.550459 | 0.875 |
61 | A12 | 0.55 | 0.853659 |
62 | AP2 | 0.55 | 0.853659 |
63 | GDP 7MG | 0.547009 | 0.974684 |
64 | MAP | 0.541284 | 0.843373 |
65 | SRA | 0.540816 | 0.819277 |
66 | CNA | 0.540323 | 0.9 |
67 | BIS | 0.539823 | 0.833333 |
68 | 1ZZ | 0.539823 | 0.795455 |
69 | ADP BEF | 0.539216 | 0.860759 |
70 | ADP MG | 0.539216 | 0.860759 |
71 | KMQ | 0.53913 | 0.853659 |
72 | APC | 0.538462 | 0.853659 |
73 | SRP | 0.537037 | 0.831325 |
74 | MG7 | 0.536842 | 0.8625 |
75 | 3UK | 0.535714 | 0.8875 |
76 | AU1 | 0.533981 | 0.864198 |
77 | APC MG | 0.533333 | 0.839506 |
78 | 4TC | 0.532787 | 0.845238 |
79 | 4AD | 0.531532 | 0.865854 |
80 | PAJ | 0.531532 | 0.835294 |
81 | WAQ | 0.530973 | 0.811765 |
82 | PR8 | 0.530973 | 0.784091 |
83 | BEF ADP | 0.528302 | 0.839506 |
84 | GP3 | 0.528302 | 0.962025 |
85 | 00A | 0.526786 | 0.833333 |
86 | AHX | 0.526786 | 0.823529 |
87 | OMR | 0.52459 | 0.806818 |
88 | 25A | 0.522523 | 0.886076 |
89 | OZV | 0.522523 | 0.8625 |
90 | OOB | 0.522523 | 0.875 |
91 | AFH | 0.521008 | 0.813953 |
92 | 48N | 0.520661 | 0.890244 |
93 | 139 | 0.52 | 0.825581 |
94 | RBY | 0.518868 | 0.831325 |
95 | ADV | 0.518868 | 0.831325 |
96 | ADP PO3 | 0.518868 | 0.860759 |
97 | ATP MG | 0.518868 | 0.860759 |
98 | AMO | 0.517857 | 0.853659 |
99 | B5V | 0.517544 | 0.876543 |
100 | LAD | 0.517544 | 0.793103 |
101 | 4UV | 0.516949 | 0.843373 |
102 | VO4 ADP | 0.513761 | 0.864198 |
103 | DLL | 0.513274 | 0.875 |
104 | TXA | 0.513043 | 0.876543 |
105 | FYA | 0.513043 | 0.829268 |
106 | ME8 | 0.513043 | 0.816092 |
107 | NB8 | 0.513043 | 0.823529 |
108 | PTJ | 0.513043 | 0.845238 |
109 | B5Y | 0.512821 | 0.888889 |
110 | 4UU | 0.508333 | 0.843373 |
111 | L3W | 0.508065 | 0.853659 |
112 | V2G | 0.504587 | 0.823529 |
113 | 9SN | 0.504274 | 0.845238 |
114 | DQV | 0.504132 | 0.898734 |
115 | 4UW | 0.504065 | 0.857143 |
116 | DND | 0.504065 | 0.9 |
117 | TXD | 0.504065 | 0.855422 |
118 | B5M | 0.5 | 0.888889 |
119 | TXE | 0.5 | 0.855422 |
120 | ANP MG | 0.5 | 0.851852 |
121 | ALF ADP | 0.5 | 0.8 |
122 | DAL AMP | 0.5 | 0.875 |
123 | UPA | 0.496 | 0.855422 |
124 | AP0 | 0.496 | 0.845238 |
125 | GA7 | 0.495868 | 0.853659 |
126 | XAH | 0.495798 | 0.775281 |
127 | 9ZA | 0.495575 | 0.878049 |
128 | 9ZD | 0.495575 | 0.878049 |
129 | GTP | 0.495495 | 0.936709 |
130 | GAP | 0.495413 | 0.841463 |
131 | SON | 0.495238 | 0.853659 |
132 | NAX | 0.491935 | 0.825581 |
133 | NAI | 0.491935 | 0.855422 |
134 | 6V0 | 0.491935 | 0.845238 |
135 | QBQ | 0.490909 | 0.924051 |
136 | 7D4 | 0.490566 | 0.807229 |
137 | ITT | 0.490566 | 0.8375 |
138 | F2R | 0.488372 | 0.860465 |
139 | FA5 | 0.487395 | 0.853659 |
140 | GSP | 0.486726 | 0.891566 |
141 | JSQ | 0.486239 | 0.843373 |
142 | HFD | 0.486239 | 0.843373 |
143 | LMS | 0.485149 | 0.744444 |
144 | COD | 0.484615 | 0.771739 |
145 | NAD | 0.484615 | 0.898734 |
146 | YLP | 0.483871 | 0.777778 |
147 | MYR AMP | 0.483051 | 0.795455 |
148 | FDA | 0.475524 | 0.831461 |
149 | BTX | 0.473282 | 0.777778 |
150 | ADJ | 0.472868 | 0.786517 |
151 | YLB | 0.472441 | 0.777778 |
152 | YLC | 0.472441 | 0.795455 |
153 | 6FA | 0.472222 | 0.882353 |
154 | 5AS | 0.471698 | 0.723404 |
155 | ADP BMA | 0.470085 | 0.864198 |
156 | GDP | 0.468468 | 0.936709 |
157 | 2A5 | 0.46789 | 0.819277 |
158 | 38V | 0.467153 | 0.926829 |
159 | A3D | 0.466165 | 0.911392 |
160 | FAD | 0.465753 | 0.892857 |
161 | FAS | 0.465753 | 0.892857 |
162 | SFD | 0.465753 | 0.773196 |
163 | G1R | 0.464912 | 0.925 |
164 | A2R | 0.464912 | 0.875 |
165 | GCP | 0.464912 | 0.91358 |
166 | TYM | 0.464567 | 0.853659 |
167 | GNH | 0.464286 | 0.925 |
168 | AHZ | 0.464 | 0.816092 |
169 | LAQ | 0.464 | 0.775281 |
170 | PAP | 0.463636 | 0.873418 |
171 | ATR | 0.463636 | 0.860759 |
172 | 4TA | 0.462121 | 0.806818 |
173 | AOC | 0.461538 | 0.731707 |
174 | TSB | 0.46087 | 0.777778 |
175 | BT5 | 0.458647 | 0.769231 |
176 | 5N5 | 0.458333 | 0.728395 |
177 | P5F | 0.458065 | 0.885057 |
178 | AYB | 0.458015 | 0.769231 |
179 | MGO | 0.45614 | 0.879518 |
180 | YLY | 0.455882 | 0.769231 |
181 | 80F | 0.455224 | 0.797753 |
182 | 5CD | 0.453608 | 0.716049 |
183 | FNK | 0.453333 | 0.804348 |
184 | 7D3 | 0.45283 | 0.807229 |
185 | XYA | 0.452632 | 0.75 |
186 | ADN | 0.452632 | 0.75 |
187 | RAB | 0.452632 | 0.75 |
188 | NAE | 0.452555 | 0.9125 |
189 | D4F | 0.452555 | 0.837209 |
190 | 54H | 0.452174 | 0.75 |
191 | VMS | 0.452174 | 0.75 |
192 | 7C5 | 0.451613 | 0.8625 |
193 | FB0 | 0.451389 | 0.765957 |
194 | ATP A | 0.45082 | 0.873418 |
195 | ATP A A A | 0.45082 | 0.873418 |
196 | YLA | 0.450382 | 0.758242 |
197 | AJQ | 0.450382 | 0.951219 |
198 | FAY | 0.450331 | 0.903614 |
199 | EAD | 0.45 | 0.847059 |
200 | JB6 | 0.45 | 0.811765 |
201 | NAD TDB | 0.449612 | 0.886076 |
202 | NAD IBO | 0.449612 | 0.886076 |
203 | NAQ | 0.449275 | 0.890244 |
204 | NVA LMS | 0.449153 | 0.736842 |
205 | GNP | 0.448276 | 0.91358 |
206 | 9GM | 0.448276 | 0.91358 |
207 | A5A | 0.447368 | 0.766667 |
208 | RFL | 0.447368 | 0.883721 |
209 | GKE | 0.447154 | 0.925926 |
210 | GDD | 0.447154 | 0.925926 |
211 | GDC | 0.447154 | 0.925926 |
212 | ZID | 0.446043 | 0.911392 |
213 | AMP DBH | 0.443548 | 0.864198 |
214 | SSA | 0.443478 | 0.741935 |
215 | Z5A | 0.442857 | 0.8 |
216 | IOT | 0.442748 | 0.829545 |
217 | 3AT | 0.442478 | 0.8625 |
218 | G2R | 0.441667 | 0.902439 |
219 | MGQ | 0.440678 | 0.95 |
220 | NSS | 0.440678 | 0.76087 |
221 | EP4 | 0.44 | 0.714286 |
222 | 52H | 0.439655 | 0.741935 |
223 | A4D | 0.438776 | 0.728395 |
224 | 6AD | 0.438596 | 0.857143 |
225 | PPS | 0.438596 | 0.784091 |
226 | P1H | 0.4375 | 0.827586 |
227 | ARU | 0.436975 | 0.793103 |
228 | 3DH | 0.436893 | 0.710843 |
229 | ARG AMP | 0.436508 | 0.848837 |
230 | AR6 AR6 | 0.436508 | 0.8625 |
231 | 7MD | 0.436508 | 0.795455 |
232 | 5GP | 0.436364 | 0.924051 |
233 | G | 0.436364 | 0.924051 |
234 | 53H | 0.435897 | 0.741935 |
235 | 8X1 | 0.435897 | 0.701031 |
236 | N0B | 0.435714 | 0.777778 |
237 | M2T | 0.435644 | 0.717647 |
238 | Y9Z | 0.435484 | 0.872093 |
239 | A3P | 0.435185 | 0.860759 |
240 | F2N | 0.433962 | 0.813187 |
241 | G5A | 0.433628 | 0.723404 |
242 | NA7 | 0.433333 | 0.853659 |
243 | GKD | 0.433071 | 0.925926 |
244 | TAD | 0.433071 | 0.813953 |
245 | 3AM | 0.432692 | 0.825 |
246 | H1Q | 0.432432 | 0.82716 |
247 | AVV | 0.432203 | 0.802326 |
248 | GDR | 0.432 | 0.95 |
249 | GFB | 0.432 | 0.95 |
250 | NDC | 0.431507 | 0.86747 |
251 | MTA | 0.431373 | 0.731707 |
252 | GMV | 0.431034 | 0.91358 |
253 | ALF ADP 3PG | 0.430769 | 0.793103 |
254 | AF3 ADP 3PG | 0.430769 | 0.793103 |
255 | DTP | 0.429825 | 0.807229 |
256 | MGV | 0.429752 | 0.904762 |
257 | P5A | 0.429752 | 0.693878 |
258 | LSS | 0.428571 | 0.726316 |
259 | NDE | 0.427586 | 0.924051 |
260 | 7MC | 0.427481 | 0.797753 |
261 | NO7 | 0.42735 | 0.831325 |
262 | 7D5 | 0.427184 | 0.783133 |
263 | 9K8 | 0.42623 | 0.71875 |
264 | 6MZ | 0.425926 | 0.873418 |
265 | LRM | 0.424581 | 0.929412 |
266 | M24 | 0.42446 | 0.825581 |
267 | 5CA | 0.423729 | 0.741935 |
268 | CAG | 0.423358 | 0.917647 |
269 | 128 | 0.423077 | 0.777778 |
270 | FA9 | 0.42236 | 0.860465 |
271 | ODP | 0.422222 | 0.925926 |
272 | MAO | 0.422018 | 0.722222 |
273 | A2P | 0.422018 | 0.848101 |
274 | JB2 | 0.421875 | 0.95 |
275 | DTA | 0.421569 | 0.722892 |
276 | LEU LMS | 0.421488 | 0.734043 |
277 | APC G U | 0.421429 | 0.901235 |
278 | NGD | 0.421053 | 0.974684 |
279 | NAJ PZO | 0.42029 | 0.823529 |
280 | GPD | 0.418605 | 0.915663 |
281 | GP2 | 0.417391 | 0.902439 |
282 | CZF | 0.417391 | 0.875 |
283 | 6CK | 0.417323 | 0.903614 |
284 | IMO | 0.416667 | 0.825 |
285 | DSZ | 0.416667 | 0.741935 |
286 | GAV | 0.416667 | 0.902439 |
287 | DZD | 0.416058 | 0.835294 |
288 | YGP | 0.416 | 0.892857 |
289 | RGT | 0.416 | 0.876543 |
290 | 62F | 0.415584 | 0.837209 |
291 | TPG | 0.415493 | 0.855556 |
292 | LPA AMP | 0.415385 | 0.775281 |
293 | GPG | 0.414634 | 0.95 |
294 | JB3 | 0.413534 | 0.938272 |
295 | S4M | 0.412844 | 0.655914 |
296 | G2P | 0.411765 | 0.902439 |
297 | NJP | 0.411765 | 0.9125 |
298 | 6RE | 0.411215 | 0.761905 |
299 | MHZ | 0.410714 | 0.666667 |
300 | AV2 | 0.410256 | 0.817073 |
301 | AMP NAD | 0.408759 | 0.875 |
302 | FAJ | 0.408537 | 0.872093 |
303 | GDX | 0.407692 | 0.9375 |
304 | CUU | 0.40708 | 0.8625 |
305 | KAA | 0.406504 | 0.701031 |
306 | GSU | 0.406504 | 0.723404 |
307 | V3L | 0.405172 | 0.8625 |
308 | DDS | 0.405172 | 0.783133 |
309 | PUA | 0.404255 | 0.835294 |
310 | A3N | 0.40367 | 0.702381 |
311 | J7C | 0.40367 | 0.75 |
312 | 7DT | 0.403509 | 0.873418 |
313 | ZAS | 0.401869 | 0.72619 |
314 | YSA | 0.401575 | 0.741935 |
315 | LQJ | 0.401575 | 0.839506 |
316 | 9BG | 0.40146 | 0.9375 |
317 | M7G A2M G | 0.4 | 0.865169 |
318 | SA8 | 0.4 | 0.693182 |
319 | GGZ | 0.4 | 0.741573 |
320 | 9JJ | 0.4 | 0.858824 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 1wkw.bio1) has 19 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |