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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 9 families. | |||||
1 | 5FUL | ic50 = 18.3 uM | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
2 | 5FWA | ic50 = 16.3 uM | J7C | C12 H18 N8 O3 | [H]/N=C(N).... |
3 | 5FWD | - | GJV | C13 H21 N8 O3 | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 8 families. | |||||
1 | 5FUL | ic50 = 18.3 uM | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
2 | 5FWA | ic50 = 16.3 uM | J7C | C12 H18 N8 O3 | [H]/N=C(N).... |
3 | 5FWD | - | GJV | C13 H21 N8 O3 | c1nc(c2c(n.... |
4 | 4Y30 | ic50 = 10 nM | 49L | C25 H38 N4 O3 | CNCCN(C)Cc.... |
5 | 4Y2H | ic50 = 0.011 uM | 49K | C13 H17 F N4 | CN(CCN)Cc1.... |
6 | 5EGS | ic50 = 0.3 uM | 5NR | C14 H22 N2 | c1ccc(cc1).... |
7 | 4RYL | ic50 = 31 nM | 3ZG | C16 H18 N4 O2 | c1cc2cnccc.... |
8 | 5FUB | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
9 | 5G02 | - | SFG | C15 H23 N7 O5 | c1nc(c2c(n.... |
10 | 6IZQ | ic50 = 3.19 uM | XJ2 | C14 H22 N2 O | CNC[C@H](C.... |
11 | 2Y1W | - | SFG | C15 H23 N7 O5 | c1nc(c2c(n.... |
12 | 5DXJ | - | SFG | C15 H23 N7 O5 | c1nc(c2c(n.... |
13 | 3B3F | - | SAH | C14 H20 N6 O5 S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GJV | 1 | 1 |
2 | 6RE | 0.782609 | 0.985714 |
3 | J7C | 0.689189 | 0.971429 |
4 | RAB | 0.641791 | 0.819444 |
5 | ADN | 0.641791 | 0.819444 |
6 | XYA | 0.641791 | 0.819444 |
7 | 5N5 | 0.623188 | 0.84507 |
8 | 5CD | 0.614286 | 0.805556 |
9 | A4D | 0.614286 | 0.819444 |
10 | EP4 | 0.611111 | 0.776316 |
11 | DTA | 0.581081 | 0.763158 |
12 | M2T | 0.581081 | 0.75641 |
13 | 3DH | 0.578947 | 0.773333 |
14 | MTA | 0.573333 | 0.773333 |
15 | MHZ | 0.566265 | 0.780488 |
16 | A3N | 0.5625 | 0.810811 |
17 | DSH | 0.55 | 0.864865 |
18 | ZAS | 0.544304 | 0.837838 |
19 | AMP | 0.544304 | 0.769231 |
20 | LMS | 0.544304 | 0.662921 |
21 | A | 0.544304 | 0.769231 |
22 | SRA | 0.5375 | 0.731707 |
23 | S4M | 0.536585 | 0.8125 |
24 | AOC | 0.530864 | 0.773333 |
25 | MAO | 0.53012 | 0.738095 |
26 | ARG AMP | 0.53 | 0.875 |
27 | SA8 | 0.528736 | 0.794872 |
28 | APC MG | 0.528736 | 0.75 |
29 | ABM | 0.52439 | 0.728395 |
30 | 45A | 0.52439 | 0.728395 |
31 | A2D | 0.52439 | 0.728395 |
32 | 5AS | 0.52381 | 0.663043 |
33 | SFG | 0.523256 | 0.821918 |
34 | 5X8 | 0.523256 | 0.810811 |
35 | SAH | 0.522727 | 0.813333 |
36 | 5AD | 0.521127 | 0.746479 |
37 | SON | 0.517647 | 0.743902 |
38 | N5O | 0.512195 | 0.835616 |
39 | NEC | 0.512195 | 0.77027 |
40 | A3G | 0.512195 | 0.849315 |
41 | AP2 | 0.511905 | 0.743902 |
42 | A12 | 0.511905 | 0.743902 |
43 | BA3 | 0.511905 | 0.728395 |
44 | AU1 | 0.511628 | 0.731707 |
45 | CA0 | 0.511628 | 0.710843 |
46 | ADX | 0.511628 | 0.662921 |
47 | 0UM | 0.510638 | 0.831169 |
48 | B4P | 0.505882 | 0.728395 |
49 | AP5 | 0.505882 | 0.728395 |
50 | ADP | 0.505882 | 0.75 |
51 | KG4 | 0.505747 | 0.710843 |
52 | G5A | 0.505618 | 0.7 |
53 | SAI | 0.505618 | 0.802632 |
54 | AT4 | 0.5 | 0.722892 |
55 | AN2 | 0.5 | 0.740741 |
56 | ADP MG | 0.5 | 0.769231 |
57 | A3S | 0.5 | 0.835616 |
58 | A7D | 0.5 | 0.824324 |
59 | N5A | 0.5 | 0.833333 |
60 | S7M | 0.5 | 0.775 |
61 | K15 | 0.5 | 0.7875 |
62 | EEM | 0.494505 | 0.775 |
63 | AAT | 0.494505 | 0.842105 |
64 | M33 | 0.494253 | 0.719512 |
65 | Y3J | 0.493333 | 0.726027 |
66 | 7D7 | 0.493151 | 0.743243 |
67 | 62X | 0.489583 | 0.768293 |
68 | 8X1 | 0.489362 | 0.695652 |
69 | A5A | 0.48913 | 0.648352 |
70 | HEJ | 0.488636 | 0.75 |
71 | A3T | 0.488636 | 0.797297 |
72 | H1Q | 0.488636 | 0.759494 |
73 | ACP | 0.488636 | 0.753086 |
74 | ATP | 0.488636 | 0.75 |
75 | 50T | 0.488636 | 0.740741 |
76 | YLP | 0.485714 | 0.755814 |
77 | SSA | 0.483871 | 0.681319 |
78 | GAP | 0.483516 | 0.775 |
79 | ANP | 0.483516 | 0.731707 |
80 | SAM | 0.483516 | 0.775 |
81 | APR | 0.483146 | 0.728395 |
82 | AR6 | 0.483146 | 0.728395 |
83 | PRX | 0.483146 | 0.731707 |
84 | 5FA | 0.483146 | 0.75 |
85 | APC | 0.483146 | 0.743902 |
86 | AQP | 0.483146 | 0.75 |
87 | KAA | 0.479592 | 0.714286 |
88 | LSS | 0.479167 | 0.648936 |
89 | 52H | 0.478723 | 0.62766 |
90 | 54H | 0.478723 | 0.634409 |
91 | VMS | 0.478723 | 0.634409 |
92 | 5AL | 0.478261 | 0.719512 |
93 | 8LE | 0.478261 | 0.694118 |
94 | AD9 | 0.477778 | 0.731707 |
95 | RBY | 0.477778 | 0.722892 |
96 | ADP PO3 | 0.477778 | 0.769231 |
97 | AGS | 0.477778 | 0.714286 |
98 | ADV | 0.477778 | 0.722892 |
99 | A5D | 0.477778 | 0.763158 |
100 | ATP MG | 0.477778 | 0.769231 |
101 | SAP | 0.477778 | 0.714286 |
102 | 3AM | 0.47561 | 0.75641 |
103 | JB6 | 0.474747 | 0.72619 |
104 | 53H | 0.473684 | 0.62766 |
105 | 5CA | 0.473684 | 0.681319 |
106 | TSB | 0.473684 | 0.641304 |
107 | ALF ADP | 0.473118 | 0.714286 |
108 | ADP ALF | 0.473118 | 0.714286 |
109 | ATF | 0.473118 | 0.722892 |
110 | YLC | 0.472222 | 0.77381 |
111 | YLB | 0.472222 | 0.755814 |
112 | KB1 | 0.47 | 0.78481 |
113 | 9ZA | 0.46875 | 0.705882 |
114 | 9ZD | 0.46875 | 0.705882 |
115 | 8LH | 0.468085 | 0.722892 |
116 | SMM | 0.468085 | 0.746988 |
117 | SRP | 0.468085 | 0.765432 |
118 | 3AD | 0.467532 | 0.830986 |
119 | T99 | 0.467391 | 0.722892 |
120 | TAT | 0.467391 | 0.722892 |
121 | ACQ | 0.467391 | 0.753086 |
122 | KH3 | 0.466667 | 0.8 |
123 | LAD | 0.464646 | 0.792683 |
124 | P5A | 0.464646 | 0.706522 |
125 | F2R | 0.464286 | 0.841463 |
126 | NSS | 0.463918 | 0.681319 |
127 | DSZ | 0.463918 | 0.663043 |
128 | PAJ | 0.463918 | 0.689655 |
129 | 4AD | 0.463918 | 0.756098 |
130 | HQG | 0.463158 | 0.740741 |
131 | HZ2 | 0.462264 | 0.820513 |
132 | SXZ | 0.46 | 0.753086 |
133 | TXA | 0.46 | 0.702381 |
134 | YLA | 0.459459 | 0.755814 |
135 | DLL | 0.459184 | 0.719512 |
136 | NVA LMS | 0.459184 | 0.677419 |
137 | AHX | 0.459184 | 0.738095 |
138 | DAL AMP | 0.458333 | 0.740741 |
139 | MAP | 0.458333 | 0.714286 |
140 | 8LQ | 0.458333 | 0.722892 |
141 | XAH | 0.456311 | 0.77381 |
142 | AYB | 0.455357 | 0.747126 |
143 | A6D | 0.454545 | 0.722892 |
144 | LEU LMS | 0.454545 | 0.659574 |
145 | HY8 | 0.453704 | 0.820513 |
146 | 8QN | 0.453608 | 0.719512 |
147 | OOB | 0.453608 | 0.719512 |
148 | GEK | 0.453608 | 0.805195 |
149 | OZV | 0.453608 | 0.728395 |
150 | 5SV | 0.453608 | 0.717647 |
151 | VO4 ADP | 0.452632 | 0.740741 |
152 | 6YZ | 0.452632 | 0.753086 |
153 | ADP VO4 | 0.452632 | 0.740741 |
154 | IOT | 0.45045 | 0.831325 |
155 | B5V | 0.45 | 0.702381 |
156 | WAQ | 0.45 | 0.746988 |
157 | GSU | 0.45 | 0.681319 |
158 | AMO | 0.44898 | 0.743902 |
159 | ADQ | 0.44898 | 0.731707 |
160 | A1R | 0.44898 | 0.768293 |
161 | OVE | 0.447059 | 0.719512 |
162 | 2AM | 0.445783 | 0.746835 |
163 | PTJ | 0.445545 | 0.697674 |
164 | NB8 | 0.445545 | 0.717647 |
165 | 1ZZ | 0.445545 | 0.693182 |
166 | BIS | 0.445545 | 0.746988 |
167 | 00A | 0.444444 | 0.686047 |
168 | A22 | 0.443299 | 0.740741 |
169 | D3Y | 0.443299 | 0.813333 |
170 | A3P | 0.443182 | 0.746835 |
171 | B1U | 0.442308 | 0.628866 |
172 | MYR AMP | 0.441176 | 0.712644 |
173 | VRT | 0.44086 | 0.815789 |
174 | QQX | 0.440476 | 0.674699 |
175 | OAD | 0.44 | 0.710843 |
176 | 9X8 | 0.44 | 0.694118 |
177 | 3UK | 0.44 | 0.710843 |
178 | ADP BMA | 0.44 | 0.753086 |
179 | 2VA | 0.43956 | 0.776316 |
180 | 25A | 0.438776 | 0.75 |
181 | S8M | 0.438776 | 0.782051 |
182 | 9SN | 0.436893 | 0.678161 |
183 | PR8 | 0.435644 | 0.783133 |
184 | ACK | 0.435294 | 0.717949 |
185 | A3R | 0.434343 | 0.768293 |
186 | CC5 | 0.434211 | 0.816901 |
187 | 7D5 | 0.433735 | 0.716049 |
188 | B5M | 0.432692 | 0.694118 |
189 | 8PZ | 0.432692 | 0.663043 |
190 | B5Y | 0.432692 | 0.694118 |
191 | 3OD | 0.431373 | 0.710843 |
192 | 9K8 | 0.431373 | 0.608247 |
193 | FYA | 0.431373 | 0.7625 |
194 | ME8 | 0.431373 | 0.712644 |
195 | OZP | 0.431193 | 0.818182 |
196 | 7MD | 0.429907 | 0.77381 |
197 | YLY | 0.428571 | 0.747126 |
198 | YSA | 0.428571 | 0.663043 |
199 | TAD | 0.425926 | 0.689655 |
200 | SO8 | 0.425532 | 0.766234 |
201 | 2FA | 0.425 | 0.789474 |
202 | AMP DBH | 0.424528 | 0.731707 |
203 | WSA | 0.423423 | 0.67033 |
204 | LAQ | 0.422018 | 0.693182 |
205 | A A | 0.421569 | 0.772152 |
206 | J4G | 0.421569 | 0.777778 |
207 | 3NZ | 0.421569 | 0.782051 |
208 | 7C5 | 0.420561 | 0.818182 |
209 | F0P | 0.419643 | 0.818182 |
210 | FA5 | 0.419048 | 0.743902 |
211 | YAP | 0.419048 | 0.73494 |
212 | RP1 | 0.418605 | 0.686747 |
213 | SP1 | 0.418605 | 0.686747 |
214 | QQY | 0.418605 | 0.682927 |
215 | LPA AMP | 0.418182 | 0.712644 |
216 | N0B | 0.418033 | 0.755814 |
217 | BS5 | 0.417391 | 0.717391 |
218 | 4UU | 0.416667 | 0.694118 |
219 | PPS | 0.416667 | 0.662921 |
220 | NVA 2AD | 0.414894 | 0.828947 |
221 | PAP | 0.414894 | 0.7375 |
222 | 25L | 0.413462 | 0.740741 |
223 | 4YB | 0.412844 | 0.666667 |
224 | MTP | 0.4125 | 0.708861 |
225 | 3D1 | 0.4125 | 0.797297 |
226 | 3L1 | 0.4125 | 0.797297 |
227 | TYR AMP | 0.411215 | 0.756098 |
228 | 4UV | 0.411215 | 0.694118 |
229 | 2BA | 0.411111 | 0.721519 |
230 | A2P | 0.411111 | 0.734177 |
231 | CMP | 0.411111 | 0.730769 |
232 | OMR | 0.410714 | 0.685393 |
233 | 649 | 0.410714 | 0.670213 |
234 | N37 | 0.410714 | 0.779221 |
235 | AHZ | 0.409091 | 0.693182 |
236 | G3A | 0.407407 | 0.759036 |
237 | 6MD | 0.407407 | 0.783784 |
238 | 26A | 0.407407 | 0.74026 |
239 | 7MC | 0.40708 | 0.755814 |
240 | J1D | 0.40678 | 0.701031 |
241 | BT5 | 0.40678 | 0.727273 |
242 | V3L | 0.40625 | 0.75 |
243 | ATP A A A | 0.40566 | 0.759494 |
244 | ATP A | 0.40566 | 0.759494 |
245 | 2A5 | 0.404255 | 0.753086 |
246 | AFH | 0.40367 | 0.709302 |
247 | G5P | 0.40367 | 0.759036 |
248 | AR6 AR6 | 0.40367 | 0.75 |
249 | 5F1 | 0.402439 | 0.756757 |
250 | 4UW | 0.401786 | 0.670455 |
251 | 6V0 | 0.401786 | 0.697674 |
252 | NAI | 0.401786 | 0.686047 |
253 | DQV | 0.4 | 0.719512 |
254 | 7D3 | 0.4 | 0.698795 |
This union binding pocket(no: 2) in the query (biounit: 5fwa.bio1) has 29 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |