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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 235 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 193 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 | 9ZD | 1 | 1 |
2 | 9ZA | 1 | 1 |
3 | AU1 | 0.686047 | 0.909091 |
4 | 5AL | 0.677778 | 0.946667 |
5 | A | 0.670732 | 0.906667 |
6 | AMP | 0.670732 | 0.906667 |
7 | ABM | 0.666667 | 0.907895 |
8 | 45A | 0.666667 | 0.907895 |
9 | 8LH | 0.663043 | 0.922078 |
10 | A12 | 0.651163 | 0.873418 |
11 | AP2 | 0.651163 | 0.873418 |
12 | 8LQ | 0.648936 | 0.922078 |
13 | CA0 | 0.647727 | 0.909091 |
14 | A2D | 0.647059 | 0.883117 |
15 | TXA | 0.642857 | 0.922078 |
16 | 8QN | 0.642105 | 0.946667 |
17 | KG4 | 0.640449 | 0.909091 |
18 | BA3 | 0.632184 | 0.883117 |
19 | DAL AMP | 0.631579 | 0.921053 |
20 | M33 | 0.629214 | 0.921053 |
21 | SRP | 0.62766 | 0.897436 |
22 | ADP | 0.625 | 0.907895 |
23 | AP5 | 0.625 | 0.883117 |
24 | B4P | 0.625 | 0.883117 |
25 | 8LE | 0.623656 | 0.935065 |
26 | SRA | 0.623529 | 0.860759 |
27 | PAJ | 0.618557 | 0.9 |
28 | AT4 | 0.617977 | 0.873418 |
29 | AN2 | 0.617977 | 0.921053 |
30 | PRX | 0.615385 | 0.860759 |
31 | APC | 0.615385 | 0.873418 |
32 | ANP | 0.612903 | 0.909091 |
33 | GAP | 0.612903 | 0.884615 |
34 | ADX | 0.611111 | 0.8 |
35 | RBY | 0.608696 | 0.873418 |
36 | ADV | 0.608696 | 0.873418 |
37 | AD9 | 0.608696 | 0.884615 |
38 | ACP | 0.604396 | 0.884615 |
39 | HEJ | 0.604396 | 0.907895 |
40 | ATP | 0.604396 | 0.907895 |
41 | 50T | 0.604396 | 0.871795 |
42 | 4AD | 0.602041 | 0.886076 |
43 | AMO | 0.602041 | 0.897436 |
44 | ADP MG | 0.6 | 0.881579 |
45 | SON | 0.6 | 0.922078 |
46 | AQP | 0.597826 | 0.907895 |
47 | AR6 | 0.597826 | 0.907895 |
48 | APR | 0.597826 | 0.907895 |
49 | 5FA | 0.597826 | 0.907895 |
50 | AHX | 0.59596 | 0.864198 |
51 | PTJ | 0.594059 | 0.935897 |
52 | NB8 | 0.594059 | 0.8875 |
53 | ME8 | 0.594059 | 0.878049 |
54 | AGS | 0.591398 | 0.8625 |
55 | SAP | 0.591398 | 0.8625 |
56 | OAD | 0.59 | 0.934211 |
57 | LAD | 0.584158 | 0.853659 |
58 | MAP | 0.581633 | 0.886076 |
59 | DLL | 0.58 | 0.921053 |
60 | ACQ | 0.578947 | 0.884615 |
61 | TAT | 0.578947 | 0.873418 |
62 | T99 | 0.578947 | 0.873418 |
63 | FA5 | 0.576923 | 0.897436 |
64 | OOB | 0.575758 | 0.921053 |
65 | ATP MG | 0.574468 | 0.881579 |
66 | ADP PO3 | 0.574468 | 0.881579 |
67 | APC MG | 0.574468 | 0.858974 |
68 | 9X8 | 0.574257 | 0.886076 |
69 | A5A | 0.56701 | 0.823529 |
70 | ATF | 0.56701 | 0.873418 |
71 | TSB | 0.565657 | 0.813953 |
72 | 00A | 0.564356 | 0.875 |
73 | 3OD | 0.563107 | 0.934211 |
74 | 1ZZ | 0.563107 | 0.855422 |
75 | YAP | 0.561905 | 0.886076 |
76 | 6YZ | 0.561224 | 0.884615 |
77 | 5SV | 0.56 | 0.819277 |
78 | 3UK | 0.558824 | 0.909091 |
79 | LMS | 0.556818 | 0.8 |
80 | XAH | 0.556604 | 0.833333 |
81 | VMS | 0.555556 | 0.825581 |
82 | HQG | 0.555556 | 0.921053 |
83 | 54H | 0.555556 | 0.825581 |
84 | YLP | 0.554545 | 0.835294 |
85 | A1R | 0.554455 | 0.829268 |
86 | 5AS | 0.554348 | 0.775281 |
87 | WAQ | 0.553398 | 0.875 |
88 | PR8 | 0.553398 | 0.843373 |
89 | B5V | 0.553398 | 0.897436 |
90 | ADP ALF | 0.55102 | 0.817073 |
91 | ALF ADP | 0.55102 | 0.817073 |
92 | A22 | 0.55 | 0.896104 |
93 | FYA | 0.548077 | 0.848101 |
94 | B5M | 0.54717 | 0.910256 |
95 | B5Y | 0.54717 | 0.910256 |
96 | ADP VO4 | 0.545455 | 0.871795 |
97 | VO4 ADP | 0.545455 | 0.871795 |
98 | 25A | 0.544554 | 0.907895 |
99 | OZV | 0.544554 | 0.883117 |
100 | MYR AMP | 0.542857 | 0.833333 |
101 | ARG AMP | 0.541284 | 0.823529 |
102 | 48N | 0.540541 | 0.8875 |
103 | 52H | 0.54 | 0.816092 |
104 | YLC | 0.539823 | 0.855422 |
105 | YLB | 0.539823 | 0.835294 |
106 | LSS | 0.539216 | 0.797753 |
107 | A3R | 0.539216 | 0.829268 |
108 | ADQ | 0.539216 | 0.884615 |
109 | 9SN | 0.537736 | 0.864198 |
110 | TYR AMP | 0.537037 | 0.8625 |
111 | 4UV | 0.537037 | 0.886076 |
112 | TAD | 0.536364 | 0.831325 |
113 | G5A | 0.536082 | 0.775281 |
114 | 53H | 0.534653 | 0.816092 |
115 | TYM | 0.530973 | 0.897436 |
116 | SSA | 0.53 | 0.775281 |
117 | SMM | 0.53 | 0.744186 |
118 | LEU LMS | 0.528846 | 0.788889 |
119 | AOC | 0.527473 | 0.769231 |
120 | 7MD | 0.527273 | 0.855422 |
121 | 4UU | 0.527273 | 0.886076 |
122 | GA7 | 0.527273 | 0.85 |
123 | YLA | 0.525862 | 0.813953 |
124 | RAB | 0.52439 | 0.766234 |
125 | ADN | 0.52439 | 0.766234 |
126 | XYA | 0.52439 | 0.766234 |
127 | 5CD | 0.52381 | 0.753247 |
128 | AMP DBH | 0.522936 | 0.8375 |
129 | DQV | 0.522523 | 0.896104 |
130 | 4UW | 0.522124 | 0.9 |
131 | AYB | 0.521368 | 0.825581 |
132 | 5CA | 0.519608 | 0.775281 |
133 | NVA LMS | 0.519231 | 0.769231 |
134 | BIS | 0.518868 | 0.851852 |
135 | JB6 | 0.518868 | 0.829268 |
136 | OMR | 0.517544 | 0.845238 |
137 | F2R | 0.516949 | 0.835294 |
138 | 3DH | 0.516854 | 0.746835 |
139 | ADP BMA | 0.514286 | 0.860759 |
140 | 25L | 0.514019 | 0.896104 |
141 | 7MC | 0.513043 | 0.857143 |
142 | AP0 | 0.513043 | 0.841463 |
143 | 5N5 | 0.511905 | 0.74359 |
144 | MTA | 0.511364 | 0.769231 |
145 | A3P | 0.510638 | 0.906667 |
146 | NSS | 0.509615 | 0.775281 |
147 | DSZ | 0.509615 | 0.795455 |
148 | A A | 0.509434 | 0.883117 |
149 | NXX | 0.508772 | 0.897436 |
150 | NAI | 0.508772 | 0.851852 |
151 | TXD | 0.508772 | 0.851852 |
152 | DND | 0.508772 | 0.897436 |
153 | A4D | 0.505882 | 0.74359 |
154 | EP4 | 0.505747 | 0.772152 |
155 | 8X1 | 0.504854 | 0.75 |
156 | ATP A A A | 0.504587 | 0.87013 |
157 | ATP A | 0.504587 | 0.87013 |
158 | AHZ | 0.504425 | 0.833333 |
159 | LAQ | 0.504425 | 0.833333 |
160 | AF3 ADP 3PG | 0.504348 | 0.831325 |
161 | TXE | 0.504348 | 0.851852 |
162 | IOT | 0.504274 | 0.825581 |
163 | COD | 0.5 | 0.806818 |
164 | M2T | 0.5 | 0.753086 |
165 | 6RE | 0.5 | 0.714286 |
166 | DTA | 0.5 | 0.7375 |
167 | AFH | 0.5 | 0.831325 |
168 | CNA | 0.495798 | 0.873418 |
169 | 6V0 | 0.495652 | 0.841463 |
170 | NAX | 0.495652 | 0.821429 |
171 | GTA | 0.495575 | 0.878049 |
172 | P5A | 0.495327 | 0.741935 |
173 | GSU | 0.495327 | 0.795455 |
174 | KAA | 0.495327 | 0.75 |
175 | YLY | 0.491935 | 0.825581 |
176 | G3A | 0.491071 | 0.864198 |
177 | 9K8 | 0.490741 | 0.731183 |
178 | 5X8 | 0.489796 | 0.759494 |
179 | H1Q | 0.489796 | 0.846154 |
180 | J7C | 0.489362 | 0.722892 |
181 | 7D5 | 0.488889 | 0.822785 |
182 | LPA AMP | 0.486957 | 0.811765 |
183 | G5P | 0.486726 | 0.864198 |
184 | AR6 AR6 | 0.486726 | 0.883117 |
185 | YSA | 0.486486 | 0.775281 |
186 | S7M | 0.485437 | 0.709302 |
187 | SAM | 0.485149 | 0.729412 |
188 | 6MZ | 0.484211 | 0.92 |
189 | DZD | 0.483607 | 0.831325 |
190 | 5AD | 0.481928 | 0.72 |
191 | EEM | 0.480392 | 0.729412 |
192 | PAP | 0.48 | 0.894737 |
193 | SA8 | 0.48 | 0.746988 |
194 | 80F | 0.479675 | 0.813953 |
195 | A3D | 0.479675 | 0.909091 |
196 | A2P | 0.479167 | 0.893333 |
197 | 3AM | 0.478261 | 0.868421 |
198 | 8PZ | 0.477477 | 0.775281 |
199 | NAD | 0.47541 | 0.896104 |
200 | T5A | 0.475 | 0.813953 |
201 | A3T | 0.474747 | 0.792208 |
202 | SFG | 0.474747 | 0.746835 |
203 | A3N | 0.473684 | 0.716049 |
204 | IMO | 0.473684 | 0.868421 |
205 | B1U | 0.473214 | 0.734043 |
206 | NAQ | 0.472441 | 0.8875 |
207 | BT5 | 0.471545 | 0.825581 |
208 | 6IA | 0.470588 | 0.831325 |
209 | V3L | 0.470588 | 0.933333 |
210 | A4P | 0.470588 | 0.795455 |
211 | UP5 | 0.470085 | 0.8625 |
212 | 2A5 | 0.47 | 0.8375 |
213 | GJV | 0.46875 | 0.705882 |
214 | S4M | 0.46875 | 0.666667 |
215 | N0B | 0.46875 | 0.813953 |
216 | J4G | 0.46789 | 0.910256 |
217 | 2AM | 0.467391 | 0.857143 |
218 | PPS | 0.466019 | 0.8 |
219 | NAJ PZO | 0.464 | 0.841463 |
220 | MAO | 0.463918 | 0.776471 |
221 | SXZ | 0.463636 | 0.75 |
222 | AMP NAD | 0.463415 | 0.896104 |
223 | A3G | 0.463158 | 0.75 |
224 | NEC | 0.463158 | 0.721519 |
225 | ADJ | 0.46281 | 0.802326 |
226 | UPA | 0.462185 | 0.851852 |
227 | 4TC | 0.462185 | 0.841463 |
228 | 2SA | 0.461538 | 0.897436 |
229 | SAH | 0.460784 | 0.740741 |
230 | SAI | 0.460784 | 0.731707 |
231 | ZAS | 0.457447 | 0.740741 |
232 | M24 | 0.456693 | 0.865854 |
233 | A3S | 0.454545 | 0.759494 |
234 | WSA | 0.453782 | 0.784091 |
235 | 0UM | 0.453704 | 0.717647 |
236 | 7D3 | 0.453608 | 0.825 |
237 | NAE | 0.453125 | 0.886076 |
238 | OVE | 0.452632 | 0.825 |
239 | 6AD | 0.451923 | 0.876543 |
240 | FB0 | 0.451852 | 0.8 |
241 | BTX | 0.451613 | 0.813953 |
242 | 4TA | 0.451613 | 0.802326 |
243 | ATR | 0.45098 | 0.881579 |
244 | 139 | 0.45082 | 0.821429 |
245 | EAD | 0.450382 | 0.843373 |
246 | 7D4 | 0.45 | 0.825 |
247 | MHZ | 0.45 | 0.715909 |
248 | NAJ PYZ | 0.449612 | 0.802326 |
249 | DSH | 0.447917 | 0.682353 |
250 | 2VA | 0.445545 | 0.794872 |
251 | A A A | 0.445455 | 0.848101 |
252 | GEK | 0.444444 | 0.73494 |
253 | 4YB | 0.444444 | 0.777778 |
254 | G A A A | 0.44 | 0.841463 |
255 | A7D | 0.44 | 0.728395 |
256 | 7C5 | 0.439655 | 0.8125 |
257 | A2R | 0.439252 | 0.921053 |
258 | 8Q2 | 0.438017 | 0.75 |
259 | P1H | 0.437037 | 0.823529 |
260 | KOY | 0.436975 | 0.797468 |
261 | A5D | 0.436893 | 0.7375 |
262 | 62X | 0.436364 | 0.724138 |
263 | ITT | 0.435644 | 0.857143 |
264 | ZID | 0.435115 | 0.884615 |
265 | 71V | 0.434343 | 0.829268 |
266 | N5O | 0.43299 | 0.716049 |
267 | 6C6 | 0.432692 | 0.82716 |
268 | JSQ | 0.432692 | 0.8625 |
269 | HFD | 0.432692 | 0.8625 |
270 | SO8 | 0.432692 | 0.78481 |
271 | K15 | 0.432432 | 0.701149 |
272 | 6FA | 0.431655 | 0.835294 |
273 | 649 | 0.429752 | 0.741935 |
274 | A G | 0.428571 | 0.851852 |
275 | 3NZ | 0.428571 | 0.777778 |
276 | Y3J | 0.426966 | 0.679487 |
277 | NDE | 0.426471 | 0.897436 |
278 | AMZ | 0.425532 | 0.857143 |
279 | C2R | 0.425532 | 0.87013 |
280 | U A G G | 0.425197 | 0.851852 |
281 | N5A | 0.424242 | 0.691358 |
282 | FNK | 0.423611 | 0.8 |
283 | ARU | 0.423423 | 0.831325 |
284 | NVA 2AD | 0.423077 | 0.73494 |
285 | PGS | 0.421569 | 0.807229 |
286 | Z5A | 0.421053 | 0.795455 |
287 | KB1 | 0.421053 | 0.697674 |
288 | NA7 | 0.419643 | 0.873418 |
289 | VRT | 0.419048 | 0.743902 |
290 | U A | 0.418605 | 0.875 |
291 | AVV | 0.418182 | 0.819277 |
292 | 6K6 | 0.418182 | 0.87013 |
293 | 0WD | 0.417323 | 0.864198 |
294 | FAD | 0.415493 | 0.845238 |
295 | FAS | 0.415493 | 0.845238 |
296 | DCA | 0.415385 | 0.818182 |
297 | ETB | 0.415385 | 0.848837 |
298 | 3AT | 0.415094 | 0.883117 |
299 | NO7 | 0.412844 | 0.85 |
300 | AAT | 0.411215 | 0.666667 |
301 | NDC | 0.410072 | 0.841463 |
302 | D3Y | 0.409091 | 0.740741 |
303 | 0T1 | 0.409091 | 0.818182 |
304 | 7D7 | 0.409091 | 0.696203 |
305 | COA | 0.409091 | 0.818182 |
306 | KH3 | 0.408333 | 0.693182 |
307 | AV2 | 0.407407 | 0.835443 |
308 | A6D | 0.40708 | 0.701149 |
309 | PO4 PO4 A A A A PO4 | 0.40708 | 0.844156 |
310 | ACO | 0.404412 | 0.791209 |
311 | FDA | 0.404255 | 0.827586 |
312 | D5M | 0.40404 | 0.822785 |
313 | DA | 0.40404 | 0.822785 |
314 | NIA | 0.402062 | 0.795181 |
315 | FAY | 0.401361 | 0.833333 |
316 | AMX | 0.4 | 0.827586 |
317 | COS | 0.4 | 0.8 |
318 | 2MC | 0.4 | 0.765957 |
319 | AAM | 0.4 | 0.906667 |
320 | 30N | 0.4 | 0.75 |
321 | CAO | 0.4 | 0.791209 |
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |