- Navigate
- Expand All | Collapse All
- Receptor | Ligand | View in 3D
- Family: 90% | 70% | 50% | site
- External Links
- |
- Download
- 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 | A5A | 1 | 1 |
2 | 54H | 0.851852 | 0.97561 |
3 | VMS | 0.851852 | 0.97561 |
4 | TSB | 0.841463 | 0.987654 |
5 | LSS | 0.821429 | 0.941176 |
6 | 53H | 0.819277 | 0.963855 |
7 | SSA | 0.817073 | 0.940476 |
8 | 52H | 0.807229 | 0.963855 |
9 | 5CA | 0.797619 | 0.940476 |
10 | DSZ | 0.77907 | 0.940476 |
11 | NVA LMS | 0.770115 | 0.930233 |
12 | NSS | 0.758621 | 0.940476 |
13 | GSU | 0.752809 | 0.940476 |
14 | KAA | 0.752809 | 0.908046 |
15 | G5A | 0.746988 | 0.940476 |
16 | YSA | 0.731183 | 0.940476 |
17 | 5AS | 0.716049 | 0.940476 |
18 | 8X1 | 0.696629 | 0.908046 |
19 | WSA | 0.673267 | 0.951807 |
20 | 8PZ | 0.666667 | 0.940476 |
21 | LMS | 0.6625 | 0.975 |
22 | P5A | 0.659574 | 0.897727 |
23 | 5AL | 0.633333 | 0.841463 |
24 | B1U | 0.626263 | 0.88764 |
25 | 4YB | 0.617647 | 0.918605 |
26 | 8Q2 | 0.603774 | 0.908046 |
27 | LEU LMS | 0.597938 | 0.863636 |
28 | SON | 0.590909 | 0.8 |
29 | QA7 | 0.589474 | 0.811765 |
30 | 8LH | 0.585106 | 0.821429 |
31 | A | 0.583333 | 0.804878 |
32 | AMP | 0.583333 | 0.804878 |
33 | ABM | 0.581395 | 0.807229 |
34 | 45A | 0.581395 | 0.807229 |
35 | 649 | 0.579439 | 0.897727 |
36 | KG4 | 0.577778 | 0.809524 |
37 | AMP MG | 0.576471 | 0.792683 |
38 | AHX | 0.571429 | 0.793103 |
39 | 5CD | 0.56962 | 0.707317 |
40 | 9ZA | 0.56701 | 0.823529 |
41 | 8QN | 0.56701 | 0.841463 |
42 | 9ZD | 0.56701 | 0.823529 |
43 | CA0 | 0.566667 | 0.809524 |
44 | A2D | 0.563218 | 0.807229 |
45 | 5X8 | 0.56044 | 0.714286 |
46 | 3DH | 0.559524 | 0.722892 |
47 | SRA | 0.55814 | 0.831325 |
48 | 5N5 | 0.556962 | 0.698795 |
49 | 8LQ | 0.556701 | 0.821429 |
50 | DAL AMP | 0.556701 | 0.819277 |
51 | AN2 | 0.555556 | 0.819277 |
52 | TXA | 0.554455 | 0.821429 |
53 | SRP | 0.552083 | 0.8 |
54 | AOC | 0.551724 | 0.722892 |
55 | XYA | 0.551282 | 0.719512 |
56 | RAB | 0.551282 | 0.719512 |
57 | ADN | 0.551282 | 0.719512 |
58 | BA3 | 0.550562 | 0.807229 |
59 | A12 | 0.550562 | 0.77907 |
60 | AP2 | 0.550562 | 0.77907 |
61 | M33 | 0.549451 | 0.819277 |
62 | AU1 | 0.549451 | 0.809524 |
63 | ADX | 0.549451 | 0.926829 |
64 | 8LE | 0.547368 | 0.811765 |
65 | V2G | 0.547368 | 0.793103 |
66 | ADP | 0.544444 | 0.807229 |
67 | AP5 | 0.544444 | 0.807229 |
68 | B4P | 0.544444 | 0.807229 |
69 | SLU | 0.543103 | 0.929412 |
70 | AT4 | 0.538462 | 0.821429 |
71 | ADP MG | 0.538462 | 0.804878 |
72 | ADP BEF | 0.538462 | 0.804878 |
73 | PRX | 0.537634 | 0.788235 |
74 | GAP | 0.536842 | 0.788235 |
75 | XAH | 0.533333 | 0.766667 |
76 | ADP PO3 | 0.531915 | 0.804878 |
77 | ATP MG | 0.531915 | 0.804878 |
78 | SA8 | 0.531915 | 0.666667 |
79 | A4D | 0.530864 | 0.719512 |
80 | EP4 | 0.53012 | 0.686047 |
81 | PAJ | 0.53 | 0.784091 |
82 | AMO | 0.53 | 0.8 |
83 | 50T | 0.526882 | 0.776471 |
84 | HEJ | 0.526882 | 0.807229 |
85 | ATP | 0.526882 | 0.807229 |
86 | ACP | 0.526882 | 0.788235 |
87 | BEF ADP | 0.526316 | 0.785714 |
88 | NB8 | 0.524272 | 0.793103 |
89 | ME8 | 0.524272 | 0.786517 |
90 | 9K8 | 0.524272 | 0.804348 |
91 | DTA | 0.52381 | 0.73494 |
92 | M2T | 0.52381 | 0.709302 |
93 | APC | 0.521277 | 0.77907 |
94 | 5FA | 0.521277 | 0.807229 |
95 | APR | 0.521277 | 0.807229 |
96 | AR6 | 0.521277 | 0.807229 |
97 | AQP | 0.521277 | 0.807229 |
98 | ANP | 0.520833 | 0.809524 |
99 | 7MD | 0.518519 | 0.766667 |
100 | MTA | 0.517647 | 0.722892 |
101 | AD9 | 0.515789 | 0.788235 |
102 | RBY | 0.515789 | 0.77907 |
103 | AGS | 0.515789 | 0.833333 |
104 | APC MG | 0.515789 | 0.785714 |
105 | ADV | 0.515789 | 0.77907 |
106 | 4AD | 0.514852 | 0.790698 |
107 | LAD | 0.514563 | 0.764045 |
108 | H1Q | 0.510638 | 0.795181 |
109 | SFG | 0.510638 | 0.682353 |
110 | A3T | 0.510638 | 0.743902 |
111 | SAH | 0.510417 | 0.697674 |
112 | ANP MG | 0.510204 | 0.819277 |
113 | MAP | 0.51 | 0.790698 |
114 | DLL | 0.509804 | 0.819277 |
115 | PTJ | 0.509615 | 0.793103 |
116 | 6RE | 0.505618 | 0.655556 |
117 | TAT | 0.505155 | 0.821429 |
118 | ACQ | 0.505155 | 0.788235 |
119 | T99 | 0.505155 | 0.821429 |
120 | SAM | 0.505155 | 0.688889 |
121 | S7M | 0.50505 | 0.688889 |
122 | SMM | 0.50505 | 0.684783 |
123 | OOB | 0.504951 | 0.819277 |
124 | QXP | 0.504951 | 0.860465 |
125 | OAD | 0.504854 | 0.831325 |
126 | 3UK | 0.504854 | 0.809524 |
127 | 48N | 0.504505 | 0.793103 |
128 | EEM | 0.5 | 0.652174 |
129 | FA5 | 0.495327 | 0.8 |
130 | FYA | 0.495238 | 0.776471 |
131 | 3OD | 0.495238 | 0.831325 |
132 | 1ZZ | 0.495238 | 0.766667 |
133 | JNT | 0.495146 | 0.788235 |
134 | 00A | 0.495146 | 0.781609 |
135 | A22 | 0.49505 | 0.797619 |
136 | ATF | 0.494949 | 0.77907 |
137 | ALF ADP | 0.494949 | 0.75 |
138 | VO4 ADP | 0.494949 | 0.788235 |
139 | SAI | 0.494845 | 0.670455 |
140 | J7C | 0.494505 | 0.662921 |
141 | A3N | 0.494505 | 0.674419 |
142 | NWW | 0.493976 | 0.666667 |
143 | YLP | 0.491071 | 0.75 |
144 | MYR AMP | 0.490566 | 0.747253 |
145 | 9X8 | 0.490385 | 0.833333 |
146 | 25A | 0.490196 | 0.807229 |
147 | 5SV | 0.490196 | 0.752809 |
148 | 6YZ | 0.49 | 0.788235 |
149 | A3S | 0.489362 | 0.714286 |
150 | GJV | 0.48913 | 0.648352 |
151 | S4M | 0.48913 | 0.648936 |
152 | 9SN | 0.485981 | 0.772727 |
153 | WAQ | 0.485714 | 0.781609 |
154 | PR8 | 0.485714 | 0.755556 |
155 | B5V | 0.485714 | 0.8 |
156 | R2V | 0.485714 | 0.860465 |
157 | A1R | 0.485437 | 0.761364 |
158 | ADQ | 0.485437 | 0.788235 |
159 | 0UM | 0.485437 | 0.659341 |
160 | HQG | 0.485149 | 0.797619 |
161 | MAO | 0.483871 | 0.714286 |
162 | NEC | 0.483516 | 0.678571 |
163 | DSH | 0.483516 | 0.662921 |
164 | B5M | 0.481481 | 0.811765 |
165 | B5Y | 0.481481 | 0.811765 |
166 | SXZ | 0.481132 | 0.688889 |
167 | 2VA | 0.479167 | 0.72619 |
168 | YLC | 0.478261 | 0.766667 |
169 | YLB | 0.478261 | 0.75 |
170 | 7MC | 0.478261 | 0.769231 |
171 | ZAS | 0.477778 | 0.697674 |
172 | ARG AMP | 0.477477 | 0.72043 |
173 | 4UU | 0.477477 | 0.790698 |
174 | RRW | 0.476636 | 0.906977 |
175 | QXG | 0.47619 | 0.850575 |
176 | K15 | 0.47619 | 0.645161 |
177 | ADP BMA | 0.47619 | 0.767442 |
178 | OZV | 0.475728 | 0.807229 |
179 | A7D | 0.473684 | 0.705882 |
180 | TAD | 0.473214 | 0.784091 |
181 | 4UV | 0.472727 | 0.790698 |
182 | AMP DBH | 0.472727 | 0.747126 |
183 | NWQ | 0.47191 | 0.670732 |
184 | A3R | 0.471154 | 0.761364 |
185 | RUZ | 0.471154 | 0.916667 |
186 | F2R | 0.470588 | 0.731183 |
187 | TYM | 0.469565 | 0.8 |
188 | TXE | 0.469565 | 0.781609 |
189 | 5AD | 0.469136 | 0.675 |
190 | MHZ | 0.46875 | 0.659574 |
191 | 7C5 | 0.468468 | 0.724138 |
192 | KMQ | 0.46789 | 0.8 |
193 | A3G | 0.467391 | 0.705882 |
194 | BIS | 0.46729 | 0.761364 |
195 | JB6 | 0.46729 | 0.802326 |
196 | 62X | 0.466667 | 0.631579 |
197 | SO8 | 0.464646 | 0.717647 |
198 | GA7 | 0.464286 | 0.77907 |
199 | 25L | 0.462963 | 0.797619 |
200 | AYB | 0.462185 | 0.741935 |
201 | 4UW | 0.46087 | 0.784091 |
202 | TXD | 0.46087 | 0.781609 |
203 | 6V0 | 0.46087 | 0.772727 |
204 | DQV | 0.460177 | 0.819277 |
205 | J4G | 0.457944 | 0.790698 |
206 | EO7 | 0.457447 | 0.928571 |
207 | OMR | 0.456897 | 0.758242 |
208 | ALF ADP 3PG | 0.456897 | 0.744444 |
209 | AHZ | 0.45614 | 0.766667 |
210 | LAQ | 0.45614 | 0.786517 |
211 | ATP A | 0.454545 | 0.795181 |
212 | COD | 0.454545 | 0.744681 |
213 | ATP A A A | 0.454545 | 0.795181 |
214 | YLA | 0.453782 | 0.731183 |
215 | LPA AMP | 0.452174 | 0.766667 |
216 | KOY | 0.452174 | 0.729412 |
217 | N5O | 0.451613 | 0.674419 |
218 | 3AM | 0.450549 | 0.771084 |
219 | VRT | 0.45 | 0.701149 |
220 | RSN | 0.449541 | 0.905882 |
221 | DND | 0.448276 | 0.8 |
222 | NAX | 0.448276 | 0.755556 |
223 | GEK | 0.447619 | 0.712644 |
224 | GTA | 0.447368 | 0.766667 |
225 | KH3 | 0.447368 | 0.638298 |
226 | Y3J | 0.447059 | 0.638554 |
227 | V47 | 0.446602 | 0.710843 |
228 | 7D7 | 0.445783 | 0.654762 |
229 | IOT | 0.445378 | 0.723404 |
230 | K2K | 0.444444 | 0.637363 |
231 | 7D5 | 0.444444 | 0.732558 |
232 | AF3 ADP 3PG | 0.444444 | 0.744444 |
233 | 3NZ | 0.444444 | 0.712644 |
234 | N5A | 0.442105 | 0.651163 |
235 | L3W | 0.440678 | 0.8 |
236 | NAD TDB | 0.440678 | 0.807229 |
237 | NAD IBO | 0.440678 | 0.807229 |
238 | AP0 | 0.440678 | 0.772727 |
239 | NVA 2AD | 0.44 | 0.693182 |
240 | A5D | 0.44 | 0.73494 |
241 | AFH | 0.438596 | 0.744444 |
242 | AR6 AR6 | 0.438596 | 0.785714 |
243 | D3Y | 0.438095 | 0.697674 |
244 | CNA | 0.438017 | 0.8 |
245 | KYE | 0.4375 | 0.638298 |
246 | A2P | 0.4375 | 0.792683 |
247 | A3P | 0.4375 | 0.804878 |
248 | YLY | 0.436508 | 0.741935 |
249 | KB1 | 0.436364 | 0.641304 |
250 | NAI | 0.435897 | 0.781609 |
251 | RRB | 0.434783 | 0.905882 |
252 | KXW | 0.434783 | 0.648352 |
253 | S8M | 0.433962 | 0.712644 |
254 | K3E | 0.433628 | 0.681818 |
255 | HZ2 | 0.431034 | 0.652174 |
256 | 2A5 | 0.43 | 0.747126 |
257 | G3A | 0.429825 | 0.772727 |
258 | NAQ | 0.429688 | 0.793103 |
259 | K3K | 0.428571 | 0.689655 |
260 | AAT | 0.427184 | 0.648352 |
261 | 6MZ | 0.427083 | 0.795181 |
262 | G5P | 0.426087 | 0.772727 |
263 | KY2 | 0.424528 | 0.634409 |
264 | 80F | 0.424 | 0.75 |
265 | A3D | 0.424 | 0.831325 |
266 | 2AM | 0.423913 | 0.761905 |
267 | UP5 | 0.423729 | 0.790698 |
268 | HY8 | 0.423729 | 0.652174 |
269 | EU9 | 0.423729 | 0.684211 |
270 | D4F | 0.421875 | 0.766667 |
271 | K38 | 0.419643 | 0.670455 |
272 | AMP NAD | 0.419355 | 0.797619 |
273 | NAD | 0.419355 | 0.819277 |
274 | T5A | 0.418033 | 0.75 |
275 | V3L | 0.417476 | 0.807229 |
276 | NX8 | 0.417476 | 0.637363 |
277 | 6IA | 0.417476 | 0.725275 |
278 | 594 | 0.417323 | 0.821053 |
279 | KYB | 0.416667 | 0.634409 |
280 | 4TC | 0.416667 | 0.772727 |
281 | UPA | 0.416667 | 0.781609 |
282 | BT5 | 0.416 | 0.741935 |
283 | N0B | 0.415385 | 0.731183 |
284 | U4Y | 0.415254 | 0.693182 |
285 | PPS | 0.413462 | 0.903614 |
286 | A4P | 0.413223 | 0.715789 |
287 | K2H | 0.412844 | 0.670455 |
288 | 7D3 | 0.412371 | 0.735632 |
289 | PAP | 0.411765 | 0.795181 |
290 | ATR | 0.411765 | 0.783133 |
291 | FB0 | 0.411765 | 0.704082 |
292 | NAE | 0.410853 | 0.811765 |
293 | OVE | 0.410526 | 0.776471 |
294 | 7D4 | 0.41 | 0.735632 |
295 | 2SA | 0.409524 | 0.77907 |
296 | NAJ PZO | 0.409449 | 0.772727 |
297 | 3AD | 0.409091 | 0.707317 |
298 | A6D | 0.409091 | 0.7 |
299 | 4TA | 0.408 | 0.73913 |
300 | ADJ | 0.406504 | 0.72043 |
301 | 139 | 0.406504 | 0.755556 |
302 | Q34 | 0.404959 | 0.621053 |
303 | Q2M | 0.404959 | 0.652174 |
304 | DZD | 0.404762 | 0.764045 |
305 | OZP | 0.403361 | 0.666667 |
306 | BS5 | 0.403226 | 0.787234 |
307 | 67D | 0.403226 | 0.896552 |
308 | IMO | 0.402062 | 0.771084 |
309 | NWZ | 0.401961 | 0.626374 |
310 | A2R | 0.401869 | 0.797619 |
311 | K2W | 0.4 | 0.641304 |
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |