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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 261 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 214 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 3N1T | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
25 | 3N1S | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
26 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | KAA | 1 | 1 |
2 | SSA | 0.804598 | 0.942529 |
3 | GSU | 0.802198 | 0.942529 |
4 | 5CA | 0.786517 | 0.942529 |
5 | DSZ | 0.769231 | 0.920455 |
6 | LSS | 0.769231 | 0.9 |
7 | A5A | 0.752809 | 0.908046 |
8 | VMS | 0.736264 | 0.88764 |
9 | 54H | 0.736264 | 0.88764 |
10 | TSB | 0.728261 | 0.897727 |
11 | 53H | 0.728261 | 0.877778 |
12 | 52H | 0.717391 | 0.877778 |
13 | YSA | 0.707071 | 0.920455 |
14 | NVA LMS | 0.705263 | 0.911111 |
15 | G5A | 0.7 | 0.965116 |
16 | NSS | 0.694737 | 0.920455 |
17 | XAH | 0.673267 | 0.853933 |
18 | WSA | 0.669811 | 0.931035 |
19 | 8X1 | 0.639175 | 0.954545 |
20 | 5AS | 0.633333 | 0.898876 |
21 | 8PZ | 0.631068 | 0.920455 |
22 | LAD | 0.623762 | 0.852273 |
23 | P5A | 0.607843 | 0.988506 |
24 | LMS | 0.602273 | 0.906977 |
25 | B1U | 0.59434 | 0.831579 |
26 | 8Q2 | 0.575221 | 0.89011 |
27 | 4YB | 0.558559 | 0.921348 |
28 | 649 | 0.552632 | 0.94382 |
29 | AHX | 0.542857 | 0.8 |
30 | SON | 0.541667 | 0.786517 |
31 | LEU LMS | 0.537736 | 0.827957 |
32 | CA0 | 0.536082 | 0.755556 |
33 | 7MD | 0.535714 | 0.833333 |
34 | 5AL | 0.534653 | 0.764045 |
35 | A | 0.532609 | 0.75 |
36 | AMP | 0.532609 | 0.75 |
37 | 5X8 | 0.530612 | 0.704545 |
38 | AMP MG | 0.526882 | 0.738636 |
39 | SRP | 0.524272 | 0.806818 |
40 | DSH | 0.521277 | 0.75 |
41 | ADX | 0.520408 | 0.863636 |
42 | SLU | 0.520325 | 0.868132 |
43 | SA8 | 0.52 | 0.695652 |
44 | ABM | 0.515789 | 0.733333 |
45 | A2D | 0.515789 | 0.752809 |
46 | 45A | 0.515789 | 0.733333 |
47 | KG4 | 0.515152 | 0.755556 |
48 | SAH | 0.514852 | 0.727273 |
49 | QA7 | 0.514286 | 0.73913 |
50 | SRA | 0.510638 | 0.775281 |
51 | AN2 | 0.510204 | 0.764045 |
52 | YLP | 0.508621 | 0.815217 |
53 | 5N5 | 0.505747 | 0.689655 |
54 | AOC | 0.505263 | 0.674157 |
55 | BA3 | 0.505155 | 0.752809 |
56 | A12 | 0.505155 | 0.766667 |
57 | AP2 | 0.505155 | 0.766667 |
58 | AU1 | 0.50505 | 0.755556 |
59 | V2G | 0.504854 | 0.8 |
60 | AMO | 0.504673 | 0.786517 |
61 | SFG | 0.5 | 0.712644 |
62 | AP5 | 0.5 | 0.752809 |
63 | ADP | 0.5 | 0.752809 |
64 | ME8 | 0.5 | 0.774194 |
65 | ADN | 0.5 | 0.689655 |
66 | 5CD | 0.5 | 0.659091 |
67 | XYA | 0.5 | 0.689655 |
68 | RAB | 0.5 | 0.689655 |
69 | TXA | 0.5 | 0.747253 |
70 | NB8 | 0.5 | 0.78022 |
71 | B4P | 0.5 | 0.752809 |
72 | YLB | 0.495798 | 0.815217 |
73 | YLC | 0.495798 | 0.833333 |
74 | 8QN | 0.495327 | 0.764045 |
75 | 9ZA | 0.495327 | 0.75 |
76 | 9ZD | 0.495327 | 0.75 |
77 | 8LH | 0.495238 | 0.766667 |
78 | GAP | 0.495146 | 0.775281 |
79 | ADP BEF | 0.494949 | 0.75 |
80 | ADP MG | 0.494949 | 0.75 |
81 | AT4 | 0.494949 | 0.766667 |
82 | S4M | 0.494845 | 0.712766 |
83 | 3DH | 0.494624 | 0.655556 |
84 | AYB | 0.491803 | 0.806452 |
85 | 8LE | 0.490385 | 0.73913 |
86 | M33 | 0.49 | 0.744444 |
87 | DAL AMP | 0.485981 | 0.744444 |
88 | 8LQ | 0.485981 | 0.766667 |
89 | SAI | 0.485437 | 0.7 |
90 | ATP | 0.485149 | 0.752809 |
91 | HEJ | 0.485149 | 0.752809 |
92 | ACP | 0.485149 | 0.755556 |
93 | 50T | 0.485149 | 0.725275 |
94 | YLA | 0.483607 | 0.815217 |
95 | EP4 | 0.483516 | 0.641304 |
96 | 7MC | 0.483333 | 0.815217 |
97 | A4D | 0.483146 | 0.689655 |
98 | 3UK | 0.481818 | 0.755556 |
99 | K15 | 0.481818 | 0.691489 |
100 | QXP | 0.481481 | 0.844444 |
101 | S7M | 0.481132 | 0.698925 |
102 | SMM | 0.481132 | 0.694737 |
103 | SAM | 0.480769 | 0.698925 |
104 | ANP | 0.480769 | 0.755556 |
105 | AQP | 0.480392 | 0.752809 |
106 | APR | 0.480392 | 0.752809 |
107 | PRX | 0.480392 | 0.736264 |
108 | AR6 | 0.480392 | 0.752809 |
109 | 5FA | 0.480392 | 0.752809 |
110 | APC | 0.480392 | 0.766667 |
111 | A7D | 0.48 | 0.735632 |
112 | GJV | 0.479592 | 0.714286 |
113 | 6RE | 0.479167 | 0.703297 |
114 | DTA | 0.478261 | 0.704545 |
115 | WAQ | 0.477477 | 0.808989 |
116 | J4G | 0.477477 | 0.797753 |
117 | 4AD | 0.477064 | 0.777778 |
118 | RUZ | 0.477064 | 0.91954 |
119 | PAJ | 0.477064 | 0.734043 |
120 | EEM | 0.47619 | 0.663158 |
121 | F2R | 0.475806 | 0.795699 |
122 | RBY | 0.475728 | 0.766667 |
123 | ADV | 0.475728 | 0.766667 |
124 | AD9 | 0.475728 | 0.736264 |
125 | ATP MG | 0.475728 | 0.75 |
126 | AGS | 0.475728 | 0.777778 |
127 | ADP PO3 | 0.475728 | 0.75 |
128 | APC MG | 0.475728 | 0.752809 |
129 | FA5 | 0.473684 | 0.786517 |
130 | 9K8 | 0.473214 | 0.737374 |
131 | 62X | 0.472727 | 0.677083 |
132 | DLL | 0.472727 | 0.764045 |
133 | ATF | 0.471698 | 0.728261 |
134 | VO4 ADP | 0.471698 | 0.736264 |
135 | ANP MG | 0.471698 | 0.764045 |
136 | BEF ADP | 0.471154 | 0.733333 |
137 | H1Q | 0.470588 | 0.741573 |
138 | ARG AMP | 0.470085 | 0.784946 |
139 | J7C | 0.469388 | 0.711111 |
140 | OOB | 0.46789 | 0.764045 |
141 | ACQ | 0.466667 | 0.755556 |
142 | T99 | 0.466667 | 0.766667 |
143 | TAT | 0.466667 | 0.766667 |
144 | A3S | 0.465347 | 0.724138 |
145 | 9SN | 0.464912 | 0.723404 |
146 | R2V | 0.464286 | 0.844444 |
147 | 0UM | 0.463636 | 0.725275 |
148 | HQG | 0.462963 | 0.744444 |
149 | TYM | 0.46281 | 0.786517 |
150 | M2T | 0.462366 | 0.645161 |
151 | PTJ | 0.460177 | 0.723404 |
152 | FYA | 0.460177 | 0.764045 |
153 | 1ZZ | 0.460177 | 0.755319 |
154 | BIS | 0.460177 | 0.75 |
155 | JNT | 0.459459 | 0.775281 |
156 | 00A | 0.459459 | 0.731183 |
157 | KY2 | 0.458716 | 0.717391 |
158 | A22 | 0.458716 | 0.744444 |
159 | MAP | 0.458716 | 0.73913 |
160 | ALF ADP | 0.457944 | 0.702128 |
161 | MTA | 0.457447 | 0.655556 |
162 | VRT | 0.457143 | 0.711111 |
163 | KYE | 0.456897 | 0.72043 |
164 | RSN | 0.45614 | 0.909091 |
165 | MYR AMP | 0.45614 | 0.736842 |
166 | KB1 | 0.45614 | 0.688172 |
167 | RRW | 0.45614 | 0.888889 |
168 | OAD | 0.455357 | 0.755556 |
169 | A3N | 0.454545 | 0.666667 |
170 | 25A | 0.454545 | 0.752809 |
171 | OZV | 0.454545 | 0.752809 |
172 | N0B | 0.454545 | 0.815217 |
173 | 5SV | 0.454545 | 0.741935 |
174 | YLY | 0.453846 | 0.806452 |
175 | KXW | 0.453782 | 0.733333 |
176 | KH3 | 0.453782 | 0.702128 |
177 | 6YZ | 0.453704 | 0.755556 |
178 | IOT | 0.451613 | 0.806452 |
179 | PR8 | 0.451327 | 0.842697 |
180 | B5V | 0.451327 | 0.747253 |
181 | NWW | 0.450549 | 0.62069 |
182 | ADQ | 0.45045 | 0.755556 |
183 | KYB | 0.45045 | 0.717391 |
184 | A1R | 0.45045 | 0.808989 |
185 | HZ2 | 0.45 | 0.736264 |
186 | AAT | 0.448598 | 0.733333 |
187 | JB6 | 0.447368 | 0.788889 |
188 | 3OD | 0.447368 | 0.755556 |
189 | SXZ | 0.447368 | 0.698925 |
190 | MHZ | 0.446602 | 0.723404 |
191 | 48N | 0.446281 | 0.741935 |
192 | MAO | 0.445545 | 0.741935 |
193 | A3G | 0.444444 | 0.735632 |
194 | HY8 | 0.442623 | 0.736264 |
195 | ADP BMA | 0.442478 | 0.736264 |
196 | 9X8 | 0.442478 | 0.758242 |
197 | QXG | 0.442478 | 0.835165 |
198 | A3T | 0.442308 | 0.693182 |
199 | TAD | 0.441667 | 0.771739 |
200 | AMP DBH | 0.440678 | 0.698925 |
201 | V47 | 0.440367 | 0.681818 |
202 | ALF ADP 3PG | 0.439024 | 0.715789 |
203 | TXE | 0.439024 | 0.75 |
204 | ZAS | 0.438776 | 0.688889 |
205 | LAQ | 0.438017 | 0.793478 |
206 | A3R | 0.4375 | 0.808989 |
207 | 7C5 | 0.436975 | 0.677419 |
208 | B5M | 0.435897 | 0.73913 |
209 | B5Y | 0.435897 | 0.73913 |
210 | N5A | 0.435644 | 0.701149 |
211 | KOY | 0.434426 | 0.7 |
212 | LPA AMP | 0.434426 | 0.774194 |
213 | 25L | 0.431034 | 0.744444 |
214 | KY5 | 0.431034 | 0.730337 |
215 | 6V0 | 0.430894 | 0.741935 |
216 | NEC | 0.43 | 0.651685 |
217 | RRB | 0.429752 | 0.909091 |
218 | GEK | 0.428571 | 0.741573 |
219 | S8M | 0.428571 | 0.741573 |
220 | 4UV | 0.428571 | 0.73913 |
221 | OMR | 0.427419 | 0.747368 |
222 | KY8 | 0.426087 | 0.733333 |
223 | F0P | 0.424 | 0.733333 |
224 | KMQ | 0.423729 | 0.728261 |
225 | OZP | 0.422764 | 0.733333 |
226 | EO7 | 0.421569 | 0.866667 |
227 | AR6 AR6 | 0.421488 | 0.733333 |
228 | 4UU | 0.421488 | 0.73913 |
229 | GA7 | 0.421488 | 0.747253 |
230 | D3Y | 0.419643 | 0.707865 |
231 | TXD | 0.419355 | 0.75 |
232 | NAX | 0.419355 | 0.763441 |
233 | DND | 0.419355 | 0.747253 |
234 | EU9 | 0.419355 | 0.71134 |
235 | NWQ | 0.418367 | 0.606742 |
236 | DQV | 0.418033 | 0.764045 |
237 | SO8 | 0.416667 | 0.67033 |
238 | AF3 ADP 3PG | 0.416 | 0.715789 |
239 | N5O | 0.415842 | 0.724138 |
240 | COD | 0.415385 | 0.808511 |
241 | 2VA | 0.415094 | 0.677778 |
242 | AHZ | 0.414634 | 0.71875 |
243 | 3AM | 0.414141 | 0.738636 |
244 | T5A | 0.414062 | 0.739583 |
245 | Q2V | 0.414062 | 0.706522 |
246 | 3NZ | 0.413793 | 0.703297 |
247 | NAD IBO | 0.412698 | 0.752809 |
248 | Q34 | 0.412698 | 0.666667 |
249 | Q2M | 0.412698 | 0.698925 |
250 | NAD TDB | 0.412698 | 0.752809 |
251 | ATP A A A | 0.411765 | 0.741573 |
252 | ATP A | 0.411765 | 0.741573 |
253 | U4Y | 0.41129 | 0.722222 |
254 | 5AD | 0.411111 | 0.609195 |
255 | AFH | 0.409836 | 0.734043 |
256 | 80F | 0.409091 | 0.739583 |
257 | 7D5 | 0.408163 | 0.722222 |
258 | NAI | 0.408 | 0.731183 |
259 | 4UW | 0.408 | 0.715789 |
260 | UP5 | 0.408 | 0.73913 |
261 | NVA 2AD | 0.407407 | 0.703297 |
262 | A5D | 0.407407 | 0.704545 |
263 | 7D7 | 0.406593 | 0.647727 |
264 | GTA | 0.406504 | 0.701031 |
265 | K3E | 0.404959 | 0.673913 |
266 | 4TA | 0.40458 | 0.729167 |
267 | Q2P | 0.40458 | 0.666667 |
268 | A2P | 0.403846 | 0.738636 |
269 | A3P | 0.403846 | 0.75 |
270 | 594 | 0.402985 | 0.864583 |
271 | G3A | 0.401639 | 0.723404 |
272 | 4TC | 0.401575 | 0.741935 |
273 | L3W | 0.401575 | 0.747253 |
274 | BT5 | 0.401515 | 0.787234 |
275 | V3L | 0.4 | 0.752809 |
276 | K3K | 0.4 | 0.663043 |
277 | CNA | 0.4 | 0.766667 |
278 | 67D | 0.4 | 0.9 |
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |