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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 10 families. | |||||
1 | 2XTI | - | NB8 | C14 H20 N7 O10 P | c1nc(c2c(n.... |
2 | 2XGT | - | 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 | NSS | 1 | 1 |
2 | NVA LMS | 0.806818 | 0.942529 |
3 | VMS | 0.761364 | 0.918605 |
4 | 54H | 0.761364 | 0.918605 |
5 | A5A | 0.758621 | 0.940476 |
6 | SSA | 0.75 | 0.97619 |
7 | 52H | 0.741573 | 0.908046 |
8 | DSZ | 0.736264 | 0.97619 |
9 | TSB | 0.733333 | 0.952381 |
10 | 53H | 0.733333 | 0.908046 |
11 | 5CA | 0.733333 | 0.97619 |
12 | G5A | 0.724138 | 0.952941 |
13 | LSS | 0.717391 | 0.931035 |
14 | KAA | 0.694737 | 0.920455 |
15 | GSU | 0.694737 | 0.952941 |
16 | 5AS | 0.674419 | 0.886364 |
17 | YSA | 0.66 | 0.952941 |
18 | 8X1 | 0.659574 | 0.920455 |
19 | P5A | 0.642857 | 0.910112 |
20 | 8PZ | 0.633663 | 0.97619 |
21 | LMS | 0.623529 | 0.939759 |
22 | WSA | 0.611111 | 0.964286 |
23 | B1U | 0.596154 | 0.879121 |
24 | 4AD | 0.59596 | 0.847059 |
25 | LEU LMS | 0.584158 | 0.876405 |
26 | 8Q2 | 0.576577 | 0.942529 |
27 | 4YB | 0.574074 | 0.931035 |
28 | SON | 0.55914 | 0.793103 |
29 | 649 | 0.553571 | 0.910112 |
30 | A | 0.550562 | 0.776471 |
31 | AMP | 0.550562 | 0.776471 |
32 | A2D | 0.549451 | 0.8 |
33 | QA7 | 0.544554 | 0.764045 |
34 | AMP MG | 0.544444 | 0.785714 |
35 | BA3 | 0.537634 | 0.8 |
36 | CA0 | 0.536842 | 0.802326 |
37 | 5AL | 0.535354 | 0.790698 |
38 | V2G | 0.535354 | 0.786517 |
39 | 45A | 0.532609 | 0.758621 |
40 | ABM | 0.532609 | 0.758621 |
41 | AP5 | 0.531915 | 0.8 |
42 | B4P | 0.531915 | 0.8 |
43 | KG4 | 0.53125 | 0.802326 |
44 | DAL AMP | 0.529412 | 0.790698 |
45 | AHX | 0.528846 | 0.827586 |
46 | 3DH | 0.52809 | 0.678161 |
47 | SRA | 0.527473 | 0.802326 |
48 | GAP | 0.525253 | 0.781609 |
49 | AOC | 0.521739 | 0.697674 |
50 | AP2 | 0.521277 | 0.793103 |
51 | A12 | 0.521277 | 0.793103 |
52 | ADX | 0.520833 | 0.916667 |
53 | AU1 | 0.520833 | 0.802326 |
54 | XYA | 0.518072 | 0.714286 |
55 | RAB | 0.518072 | 0.714286 |
56 | ADN | 0.518072 | 0.714286 |
57 | 5CD | 0.517647 | 0.682353 |
58 | ADP | 0.515789 | 0.8 |
59 | HEJ | 0.515464 | 0.8 |
60 | 5X8 | 0.515464 | 0.729412 |
61 | ATP | 0.515464 | 0.8 |
62 | 50T | 0.515464 | 0.770115 |
63 | 8LQ | 0.514563 | 0.793103 |
64 | NB8 | 0.514019 | 0.827586 |
65 | AT4 | 0.510417 | 0.813953 |
66 | ADP BEF | 0.510417 | 0.797619 |
67 | ADP MG | 0.510417 | 0.797619 |
68 | AN2 | 0.510417 | 0.811765 |
69 | APR | 0.510204 | 0.8 |
70 | AQP | 0.510204 | 0.8 |
71 | PRX | 0.510204 | 0.741573 |
72 | 5FA | 0.510204 | 0.8 |
73 | AR6 | 0.510204 | 0.8 |
74 | SRP | 0.509804 | 0.813953 |
75 | 8LH | 0.509804 | 0.772727 |
76 | 9ZA | 0.509615 | 0.775281 |
77 | 9ZD | 0.509615 | 0.775281 |
78 | ARG AMP | 0.508929 | 0.752688 |
79 | SLU | 0.508197 | 0.897727 |
80 | 5N5 | 0.505882 | 0.694118 |
81 | M33 | 0.505155 | 0.790698 |
82 | AGS | 0.50505 | 0.825581 |
83 | AD9 | 0.50505 | 0.781609 |
84 | 8LE | 0.504951 | 0.764045 |
85 | PAJ | 0.504762 | 0.758242 |
86 | AMO | 0.504762 | 0.835294 |
87 | 9K8 | 0.5 | 0.760417 |
88 | ACP | 0.5 | 0.802326 |
89 | ANP MG | 0.5 | 0.811765 |
90 | A4D | 0.5 | 0.714286 |
91 | TXA | 0.5 | 0.793103 |
92 | XAH | 0.495495 | 0.78022 |
93 | 8QN | 0.495238 | 0.790698 |
94 | ANP | 0.49505 | 0.802326 |
95 | APC | 0.494949 | 0.793103 |
96 | DTA | 0.494382 | 0.709302 |
97 | RBY | 0.49 | 0.793103 |
98 | ADP PO3 | 0.49 | 0.797619 |
99 | ATP MG | 0.49 | 0.797619 |
100 | APC MG | 0.49 | 0.77907 |
101 | ADV | 0.49 | 0.793103 |
102 | PTJ | 0.486239 | 0.747253 |
103 | ME8 | 0.486239 | 0.78022 |
104 | DLL | 0.485981 | 0.790698 |
105 | JNT | 0.485981 | 0.802326 |
106 | A22 | 0.485714 | 0.790698 |
107 | BEF ADP | 0.485149 | 0.77907 |
108 | SAI | 0.485149 | 0.685393 |
109 | H1Q | 0.484848 | 0.788235 |
110 | EP4 | 0.483146 | 0.644444 |
111 | 48N | 0.482759 | 0.786517 |
112 | 7MD | 0.482456 | 0.8 |
113 | OAD | 0.481481 | 0.802326 |
114 | 9X8 | 0.481481 | 0.804598 |
115 | 3UK | 0.481481 | 0.781609 |
116 | QXP | 0.481132 | 0.852273 |
117 | 5SV | 0.481132 | 0.709677 |
118 | OOB | 0.481132 | 0.790698 |
119 | S7M | 0.480769 | 0.703297 |
120 | ACQ | 0.480392 | 0.802326 |
121 | T99 | 0.480392 | 0.813953 |
122 | TAT | 0.480392 | 0.813953 |
123 | 6RE | 0.478723 | 0.688889 |
124 | M2T | 0.477778 | 0.685393 |
125 | PR8 | 0.477064 | 0.769231 |
126 | LAD | 0.477064 | 0.777778 |
127 | WAQ | 0.477064 | 0.775281 |
128 | ADQ | 0.476636 | 0.781609 |
129 | HQG | 0.47619 | 0.790698 |
130 | SA8 | 0.475248 | 0.663043 |
131 | DSH | 0.473684 | 0.677778 |
132 | NEC | 0.473684 | 0.655172 |
133 | 1ZZ | 0.472727 | 0.723404 |
134 | 3OD | 0.472727 | 0.802326 |
135 | MTA | 0.472527 | 0.678161 |
136 | 00A | 0.472222 | 0.755556 |
137 | MAP | 0.471698 | 0.784091 |
138 | ATF | 0.471154 | 0.772727 |
139 | VO4 ADP | 0.471154 | 0.781609 |
140 | ALF ADP | 0.471154 | 0.744444 |
141 | SAH | 0.470588 | 0.712644 |
142 | SFG | 0.47 | 0.697674 |
143 | J7C | 0.46875 | 0.677778 |
144 | A3N | 0.46875 | 0.670455 |
145 | MYR AMP | 0.468468 | 0.723404 |
146 | QXG | 0.46789 | 0.842697 |
147 | GEK | 0.46729 | 0.747126 |
148 | 25A | 0.46729 | 0.77907 |
149 | 6YZ | 0.466667 | 0.802326 |
150 | NAX | 0.466102 | 0.788889 |
151 | NWW | 0.465909 | 0.662651 |
152 | 9SN | 0.464286 | 0.747253 |
153 | GJV | 0.463918 | 0.681319 |
154 | B5V | 0.463636 | 0.772727 |
155 | A3R | 0.462963 | 0.795455 |
156 | A1R | 0.462963 | 0.795455 |
157 | TXE | 0.462185 | 0.775281 |
158 | 7C5 | 0.46087 | 0.7 |
159 | FA5 | 0.460177 | 0.813953 |
160 | FYA | 0.459459 | 0.790698 |
161 | 7MC | 0.458333 | 0.782609 |
162 | YLB | 0.458333 | 0.744681 |
163 | YLP | 0.457627 | 0.744681 |
164 | 25L | 0.455357 | 0.790698 |
165 | ADP BMA | 0.454545 | 0.781609 |
166 | OZV | 0.453704 | 0.8 |
167 | TAD | 0.452991 | 0.797753 |
168 | SMM | 0.45283 | 0.698925 |
169 | ZAS | 0.452632 | 0.712644 |
170 | AMP DBH | 0.452174 | 0.761364 |
171 | SAM | 0.451923 | 0.703297 |
172 | R2V | 0.45045 | 0.852273 |
173 | A3S | 0.45 | 0.75 |
174 | A7D | 0.45 | 0.701149 |
175 | OMR | 0.45 | 0.734043 |
176 | ALF ADP 3PG | 0.45 | 0.758242 |
177 | AF3 ADP 3PG | 0.45 | 0.758242 |
178 | 0UM | 0.449541 | 0.655914 |
179 | S4M | 0.44898 | 0.663158 |
180 | EEM | 0.447619 | 0.666667 |
181 | B5M | 0.447368 | 0.764045 |
182 | B5Y | 0.447368 | 0.764045 |
183 | KMQ | 0.447368 | 0.772727 |
184 | NVA 2AD | 0.446602 | 0.727273 |
185 | JB6 | 0.446429 | 0.795455 |
186 | SXZ | 0.446429 | 0.684783 |
187 | BIS | 0.446429 | 0.755556 |
188 | MAO | 0.444444 | 0.709677 |
189 | A3G | 0.443299 | 0.741176 |
190 | DND | 0.441667 | 0.813953 |
191 | TXD | 0.441667 | 0.775281 |
192 | 6V0 | 0.441667 | 0.766667 |
193 | NAI | 0.441667 | 0.775281 |
194 | K15 | 0.441441 | 0.642105 |
195 | A3T | 0.441176 | 0.717647 |
196 | DQV | 0.440678 | 0.811765 |
197 | GTA | 0.440678 | 0.76087 |
198 | F2R | 0.44 | 0.763441 |
199 | 4UV | 0.439655 | 0.764045 |
200 | TYM | 0.438017 | 0.813953 |
201 | LAQ | 0.436975 | 0.76087 |
202 | COD | 0.436508 | 0.757895 |
203 | RUZ | 0.436364 | 0.952381 |
204 | ATP A A A | 0.434783 | 0.788235 |
205 | ATP A | 0.434783 | 0.788235 |
206 | YLC | 0.434426 | 0.76087 |
207 | L3W | 0.434426 | 0.793103 |
208 | EO7 | 0.434343 | 0.896552 |
209 | LPA AMP | 0.433333 | 0.76087 |
210 | KOY | 0.433333 | 0.704545 |
211 | AFH | 0.432203 | 0.758242 |
212 | 4UU | 0.432203 | 0.764045 |
213 | AR6 AR6 | 0.432203 | 0.77907 |
214 | AYB | 0.432 | 0.736842 |
215 | NWQ | 0.431579 | 0.647059 |
216 | MHZ | 0.431373 | 0.65625 |
217 | KY2 | 0.431193 | 0.648936 |
218 | RSN | 0.429825 | 0.941176 |
219 | UP5 | 0.429752 | 0.784091 |
220 | N5O | 0.428571 | 0.709302 |
221 | IOT | 0.427419 | 0.736842 |
222 | 2VA | 0.427184 | 0.701149 |
223 | 3AM | 0.427083 | 0.744186 |
224 | V47 | 0.425926 | 0.686047 |
225 | 5AD | 0.425287 | 0.630952 |
226 | AHZ | 0.425 | 0.741935 |
227 | J4G | 0.424779 | 0.804598 |
228 | YLA | 0.424 | 0.744681 |
229 | G3A | 0.423729 | 0.766667 |
230 | NAD IBO | 0.422764 | 0.8 |
231 | NAD TDB | 0.422764 | 0.8 |
232 | AP0 | 0.422764 | 0.747253 |
233 | K3K | 0.422414 | 0.685393 |
234 | Y3J | 0.422222 | 0.616279 |
235 | CNA | 0.420635 | 0.835294 |
236 | GA7 | 0.420168 | 0.772727 |
237 | G5P | 0.420168 | 0.766667 |
238 | N5A | 0.42 | 0.686047 |
239 | 6MZ | 0.42 | 0.747126 |
240 | 62X | 0.419643 | 0.628866 |
241 | A4P | 0.419355 | 0.729167 |
242 | A5D | 0.419048 | 0.709302 |
243 | 80F | 0.418605 | 0.782609 |
244 | HY8 | 0.418033 | 0.684783 |
245 | 4UW | 0.418033 | 0.73913 |
246 | RRW | 0.417391 | 0.897727 |
247 | KXW | 0.416667 | 0.663043 |
248 | A2P | 0.415842 | 0.764706 |
249 | A3P | 0.415842 | 0.776471 |
250 | NAJ PZO | 0.415385 | 0.766667 |
251 | K3E | 0.415254 | 0.677778 |
252 | SO8 | 0.415094 | 0.693182 |
253 | VRT | 0.415094 | 0.715909 |
254 | HZ2 | 0.413223 | 0.684783 |
255 | 139 | 0.412698 | 0.769231 |
256 | UPA | 0.41129 | 0.775281 |
257 | 4TC | 0.41129 | 0.786517 |
258 | V3L | 0.411215 | 0.77907 |
259 | KYB | 0.410714 | 0.648936 |
260 | N0B | 0.410448 | 0.744681 |
261 | AAT | 0.407407 | 0.663043 |
262 | KYE | 0.40678 | 0.652632 |
263 | 7D5 | 0.40625 | 0.707865 |
264 | D3Y | 0.405405 | 0.732558 |
265 | KY5 | 0.405172 | 0.659341 |
266 | KB1 | 0.405172 | 0.655914 |
267 | KH3 | 0.404959 | 0.635417 |
268 | 7D7 | 0.404494 | 0.632184 |
269 | 2SA | 0.40367 | 0.813953 |
270 | NAD | 0.403101 | 0.811765 |
271 | AMP NAD | 0.403101 | 0.790698 |
272 | NAJ PYZ | 0.402985 | 0.734043 |
273 | NAQ | 0.402985 | 0.766667 |
274 | 2AM | 0.402062 | 0.755814 |
275 | S8M | 0.401786 | 0.727273 |
276 | T5A | 0.401575 | 0.763441 |
277 | ADJ | 0.401575 | 0.734043 |
278 | 594 | 0.401515 | 0.833333 |
279 | 3NZ | 0.4 | 0.727273 |
280 | KY8 | 0.4 | 0.663043 |
281 | BT5 | 0.4 | 0.755319 |
282 | K2K | 0.4 | 0.67033 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | GNP | 0.8721 |
This union binding pocket(no: 1) in the query (biounit: 2xgt.bio1) has 26 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6AAD | 9TU | 9.12409 |
2 | 6AAD | ATP | 9.12409 |
3 | 3A5Y | KAA | 28.4058 |
4 | 3A5Y | KAA | 28.4058 |
5 | 3A5Y | KAA | 28.4058 |
6 | 3E9I | XAH | 32.6437 |
7 | 3A5Z | KAA | 35.3659 |
8 | 3G1Z | AMP | 35.5828 |
9 | 3G1Z | AMP | 35.5828 |
10 | 3REU | ATP | 39.1156 |
11 | 3REU | ATP | 39.1156 |