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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 2 families. | |||||
1 | 3V7Y | - | A3N | C13 H16 N6 O3 | C#CCNC[C@@.... |
2 | 2Q5F | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
3 | 3V8M | - | Z8B | C10 H11 Br N8 O3 | c1nc(c2c(n.... |
4 | 3V8P | - | ZNB | C22 H26 Br N14 O7 S | c1nc(c2c(n.... |
5 | 3V7W | - | ZAS | C10 H13 N8 O3 | c1nc(c2c(n.... |
6 | 4DY6 | - | A22 | C20 H27 N10 O16 P3 | c1nc(c2c(n.... |
7 | 3V80 | - | AOC | C13 H15 N5 O4 | C#CCOC[C@@.... |
8 | 2I2A | Ki = 0.04 mM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
9 | 2I2D | - | A2D | C20 H26 N10 O13 P2 | c1nc(c2c(n.... |
10 | 5DHQ | Ki = 2 uM | 5AK | C20 H23 Br N6 O5 S | c1cc(cc(c1.... |
11 | 3V8R | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
12 | 2I2C | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
13 | 2I2F | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
14 | 2I29 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
15 | 3V8Q | - | 5N5 | C10 H14 N6 O3 | c1nc(c2c(n.... |
16 | 2I2B | - | CC5 | C9 H11 N5 O3 | c1nc(c2c(n.... |
17 | 5DHR | Ki = 23 uM | 5AJ | C21 H23 N11 O4 S | c1ccc2c(c1.... |
18 | 3V8N | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
19 | 5DHP | Ki = 140 uM | 5AQ | C20 H24 N6 O5 S | c1ccc(cc1).... |
20 | 5DHU | Ki = 0.5 uM | 5A8 | C22 H24 N10 O4 S | c1ccc2c(c1.... |
21 | 3V7U | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 3V7Y | - | A3N | C13 H16 N6 O3 | C#CCNC[C@@.... |
2 | 2Q5F | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
3 | 3V8M | - | Z8B | C10 H11 Br N8 O3 | c1nc(c2c(n.... |
4 | 3V8P | - | ZNB | C22 H26 Br N14 O7 S | c1nc(c2c(n.... |
5 | 3V7W | - | ZAS | C10 H13 N8 O3 | c1nc(c2c(n.... |
6 | 4DY6 | - | A22 | C20 H27 N10 O16 P3 | c1nc(c2c(n.... |
7 | 3V80 | - | AOC | C13 H15 N5 O4 | C#CCOC[C@@.... |
8 | 2I2A | Ki = 0.04 mM | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
9 | 2I2D | - | A2D | C20 H26 N10 O13 P2 | c1nc(c2c(n.... |
10 | 5DHQ | Ki = 2 uM | 5AK | C20 H23 Br N6 O5 S | c1cc(cc(c1.... |
11 | 3V8R | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
12 | 2I2C | Ki = 0.02 mM | DTA | C20 H24 N10 O6 S2 | c1nc(c2c(n.... |
13 | 2I2F | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
14 | 2I29 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
15 | 3V8Q | - | 5N5 | C10 H14 N6 O3 | c1nc(c2c(n.... |
16 | 2I2B | - | CC5 | C9 H11 N5 O3 | c1nc(c2c(n.... |
17 | 5DHR | Ki = 23 uM | 5AJ | C21 H23 N11 O4 S | c1ccc2c(c1.... |
18 | 3V8N | - | 5NB | C10 H13 Br N6 O3 | c1nc(c2c(n.... |
19 | 5DHP | Ki = 140 uM | 5AQ | C20 H24 N6 O5 S | c1ccc(cc1).... |
20 | 5DHU | Ki = 0.5 uM | 5A8 | C22 H24 N10 O4 S | c1ccc2c(c1.... |
21 | 3V7U | - | MTA | C11 H15 N5 O3 S | CSC[C@@H]1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | AOC | 1 | 1 |
2 | LMS | 0.666667 | 0.740741 |
3 | A | 0.666667 | 0.84507 |
4 | AMP | 0.666667 | 0.84507 |
5 | RAB | 0.661538 | 0.907692 |
6 | ADN | 0.661538 | 0.907692 |
7 | XYA | 0.661538 | 0.907692 |
8 | SRA | 0.657534 | 0.8 |
9 | SON | 0.649351 | 0.789474 |
10 | 5N5 | 0.641791 | 0.878788 |
11 | A3N | 0.64 | 0.924242 |
12 | 45A | 0.64 | 0.821918 |
13 | ABM | 0.64 | 0.821918 |
14 | A2D | 0.64 | 0.821918 |
15 | 5CD | 0.632353 | 0.892308 |
16 | A4D | 0.632353 | 0.878788 |
17 | AP2 | 0.623377 | 0.789474 |
18 | A12 | 0.623377 | 0.789474 |
19 | BA3 | 0.623377 | 0.821918 |
20 | AU1 | 0.620253 | 0.8 |
21 | AP5 | 0.615385 | 0.821918 |
22 | 5AS | 0.615385 | 0.697674 |
23 | ADP | 0.615385 | 0.821918 |
24 | B4P | 0.615385 | 0.821918 |
25 | H1Q | 0.6125 | 0.833333 |
26 | ADP MG | 0.607595 | 0.84507 |
27 | AN2 | 0.607595 | 0.810811 |
28 | AT4 | 0.607595 | 0.789474 |
29 | EP4 | 0.605634 | 0.855072 |
30 | M33 | 0.6 | 0.810811 |
31 | ADX | 0.6 | 0.740741 |
32 | CA0 | 0.6 | 0.8 |
33 | DTA | 0.597222 | 0.84058 |
34 | M2T | 0.597222 | 0.830986 |
35 | 3DH | 0.594595 | 0.880597 |
36 | ACP | 0.592593 | 0.8 |
37 | ATP | 0.592593 | 0.821918 |
38 | 50T | 0.592593 | 0.810811 |
39 | KG4 | 0.592593 | 0.8 |
40 | HEJ | 0.592593 | 0.821918 |
41 | MTA | 0.589041 | 0.880597 |
42 | AR6 | 0.585366 | 0.821918 |
43 | 5FA | 0.585366 | 0.821918 |
44 | PRX | 0.585366 | 0.8 |
45 | APC | 0.585366 | 0.789474 |
46 | AQP | 0.585366 | 0.821918 |
47 | APR | 0.585366 | 0.821918 |
48 | SAP | 0.578313 | 0.779221 |
49 | RBY | 0.578313 | 0.789474 |
50 | AGS | 0.578313 | 0.779221 |
51 | AD9 | 0.578313 | 0.8 |
52 | ATP MG | 0.578313 | 0.84507 |
53 | ADP PO3 | 0.578313 | 0.84507 |
54 | APC MG | 0.578313 | 0.821918 |
55 | ADV | 0.578313 | 0.789474 |
56 | G5A | 0.571429 | 0.697674 |
57 | ALF ADP | 0.569767 | 0.779221 |
58 | ADP ALF | 0.569767 | 0.779221 |
59 | GAP | 0.564706 | 0.8 |
60 | T99 | 0.564706 | 0.789474 |
61 | ACQ | 0.564706 | 0.8 |
62 | ANP | 0.564706 | 0.8 |
63 | TAT | 0.564706 | 0.789474 |
64 | OOB | 0.561798 | 0.810811 |
65 | 5AD | 0.558824 | 0.828125 |
66 | ZAS | 0.558442 | 0.816901 |
67 | 8LE | 0.55814 | 0.779221 |
68 | 5AL | 0.55814 | 0.810811 |
69 | ATF | 0.551724 | 0.789474 |
70 | A5A | 0.551724 | 0.722892 |
71 | 6RE | 0.551282 | 0.783784 |
72 | 8LQ | 0.550562 | 0.789474 |
73 | DAL AMP | 0.550562 | 0.810811 |
74 | 8X1 | 0.550562 | 0.674157 |
75 | VO4 ADP | 0.545455 | 0.810811 |
76 | SSA | 0.545455 | 0.697674 |
77 | 8LH | 0.545455 | 0.789474 |
78 | 6YZ | 0.545455 | 0.8 |
79 | ADP VO4 | 0.545455 | 0.810811 |
80 | SRP | 0.545455 | 0.789474 |
81 | 5SV | 0.544444 | 0.759494 |
82 | DSH | 0.544304 | 0.819444 |
83 | MAO | 0.54321 | 0.782051 |
84 | VMS | 0.539326 | 0.705882 |
85 | 54H | 0.539326 | 0.705882 |
86 | 52H | 0.539326 | 0.697674 |
87 | HQG | 0.539326 | 0.810811 |
88 | PAJ | 0.538462 | 0.75 |
89 | ADQ | 0.538462 | 0.8 |
90 | B5V | 0.537634 | 0.789474 |
91 | J7C | 0.5375 | 0.794521 |
92 | TSB | 0.533333 | 0.714286 |
93 | 53H | 0.533333 | 0.697674 |
94 | MAP | 0.533333 | 0.779221 |
95 | 5CA | 0.533333 | 0.697674 |
96 | A22 | 0.533333 | 0.810811 |
97 | DLL | 0.532609 | 0.810811 |
98 | 00A | 0.532609 | 0.769231 |
99 | 1ZZ | 0.531915 | 0.731707 |
100 | S4M | 0.530864 | 0.746835 |
101 | GJV | 0.530864 | 0.773333 |
102 | 7D7 | 0.528571 | 0.820895 |
103 | 25A | 0.527473 | 0.821918 |
104 | OZV | 0.527473 | 0.821918 |
105 | 9ZD | 0.527473 | 0.769231 |
106 | 8QN | 0.527473 | 0.810811 |
107 | 9ZA | 0.527473 | 0.769231 |
108 | ADP BMA | 0.526882 | 0.8 |
109 | 3UK | 0.526882 | 0.8 |
110 | MYR AMP | 0.526316 | 0.731707 |
111 | AMO | 0.521739 | 0.789474 |
112 | DSZ | 0.521739 | 0.697674 |
113 | LSS | 0.521739 | 0.681818 |
114 | 4AD | 0.521739 | 0.779221 |
115 | A3R | 0.521739 | 0.769231 |
116 | NSS | 0.521739 | 0.697674 |
117 | A1R | 0.521739 | 0.769231 |
118 | P5A | 0.521277 | 0.666667 |
119 | WAQ | 0.521277 | 0.769231 |
120 | GSU | 0.521277 | 0.697674 |
121 | A A | 0.521277 | 0.821918 |
122 | AMP DBH | 0.520408 | 0.8 |
123 | SFG | 0.517647 | 0.826087 |
124 | 5X8 | 0.517647 | 0.867647 |
125 | NVA LMS | 0.516129 | 0.674157 |
126 | AHX | 0.516129 | 0.759494 |
127 | 3OD | 0.515789 | 0.8 |
128 | PTJ | 0.515789 | 0.759494 |
129 | 9K8 | 0.515789 | 0.674157 |
130 | FYA | 0.515789 | 0.810811 |
131 | 7C5 | 0.515152 | 0.821918 |
132 | A7D | 0.511905 | 0.882353 |
133 | 9X8 | 0.510638 | 0.779221 |
134 | OAD | 0.510638 | 0.8 |
135 | LEU LMS | 0.510638 | 0.674157 |
136 | 8Q2 | 0.509615 | 0.712644 |
137 | Y3J | 0.506849 | 0.80303 |
138 | 3AM | 0.506329 | 0.805556 |
139 | MHZ | 0.505882 | 0.7375 |
140 | A5D | 0.505747 | 0.84058 |
141 | KAA | 0.505263 | 0.674157 |
142 | LAD | 0.505263 | 0.75 |
143 | PR8 | 0.505263 | 0.740741 |
144 | 9SN | 0.505155 | 0.759494 |
145 | B5M | 0.5 | 0.779221 |
146 | B5Y | 0.5 | 0.779221 |
147 | ATP A | 0.5 | 0.833333 |
148 | JB6 | 0.5 | 0.769231 |
149 | FA5 | 0.5 | 0.789474 |
150 | BIS | 0.5 | 0.769231 |
151 | ME8 | 0.5 | 0.753086 |
152 | TXA | 0.5 | 0.789474 |
153 | ATP A A A | 0.5 | 0.833333 |
154 | NB8 | 0.5 | 0.759494 |
155 | YAP | 0.5 | 0.779221 |
156 | 8PZ | 0.5 | 0.697674 |
157 | YLA | 0.495327 | 0.756098 |
158 | YSA | 0.494949 | 0.697674 |
159 | B1U | 0.494949 | 0.659341 |
160 | 25L | 0.494845 | 0.810811 |
161 | 4YB | 0.490196 | 0.681818 |
162 | TYR AMP | 0.49 | 0.779221 |
163 | AAT | 0.488889 | 0.797297 |
164 | SA8 | 0.488636 | 0.797297 |
165 | A3P | 0.488095 | 0.819444 |
166 | SAI | 0.483146 | 0.830986 |
167 | SAH | 0.483146 | 0.842857 |
168 | 7D5 | 0.481013 | 0.76 |
169 | KOY | 0.480769 | 0.857143 |
170 | AFH | 0.480392 | 0.75 |
171 | 7MD | 0.480392 | 0.731707 |
172 | XAH | 0.48 | 0.731707 |
173 | SMM | 0.478261 | 0.769231 |
174 | SAM | 0.477778 | 0.776316 |
175 | NAI | 0.47619 | 0.792208 |
176 | NXX | 0.47619 | 0.789474 |
177 | DND | 0.47619 | 0.789474 |
178 | DQV | 0.475728 | 0.810811 |
179 | 4UV | 0.475248 | 0.802632 |
180 | 2AM | 0.475 | 0.794521 |
181 | EEM | 0.472527 | 0.776316 |
182 | OMR | 0.471698 | 0.722892 |
183 | 649 | 0.471698 | 0.666667 |
184 | LAQ | 0.471154 | 0.731707 |
185 | AHZ | 0.471154 | 0.731707 |
186 | G3A | 0.470588 | 0.759494 |
187 | A2P | 0.470588 | 0.805556 |
188 | A3G | 0.46988 | 0.855072 |
189 | NEC | 0.46988 | 0.797101 |
190 | LPA AMP | 0.466667 | 0.731707 |
191 | 4UU | 0.466019 | 0.802632 |
192 | GA7 | 0.466019 | 0.789474 |
193 | ARG AMP | 0.466019 | 0.722892 |
194 | AR6 AR6 | 0.466019 | 0.821918 |
195 | G5P | 0.466019 | 0.759494 |
196 | CC5 | 0.465753 | 0.90625 |
197 | S7M | 0.462366 | 0.776316 |
198 | TAD | 0.461538 | 0.75 |
199 | GTA | 0.461538 | 0.731707 |
200 | 3AD | 0.460526 | 0.892308 |
201 | 0UM | 0.458333 | 0.763158 |
202 | WSA | 0.457944 | 0.705882 |
203 | AF3 ADP 3PG | 0.457944 | 0.75 |
204 | TXE | 0.457944 | 0.792208 |
205 | TYM | 0.457944 | 0.789474 |
206 | OVE | 0.457831 | 0.763158 |
207 | PAP | 0.455556 | 0.808219 |
208 | YLB | 0.453704 | 0.714286 |
209 | 7MC | 0.453704 | 0.714286 |
210 | YLP | 0.45283 | 0.714286 |
211 | 48N | 0.45283 | 0.759494 |
212 | N5O | 0.452381 | 0.814286 |
213 | K15 | 0.44898 | 0.766234 |
214 | A6D | 0.44898 | 0.74359 |
215 | TXD | 0.448598 | 0.815789 |
216 | 6V0 | 0.448598 | 0.782051 |
217 | 4UW | 0.448598 | 0.772152 |
218 | NAX | 0.448598 | 0.7625 |
219 | UP5 | 0.448598 | 0.802632 |
220 | S8M | 0.447917 | 0.808219 |
221 | GEK | 0.447917 | 0.808219 |
222 | QQY | 0.445783 | 0.723684 |
223 | V3L | 0.445652 | 0.821918 |
224 | 2A5 | 0.444444 | 0.753247 |
225 | SLU | 0.443478 | 0.689655 |
226 | A3S | 0.443182 | 0.867647 |
227 | NAD | 0.442478 | 0.810811 |
228 | 7D3 | 0.44186 | 0.74026 |
229 | N5A | 0.44186 | 0.785714 |
230 | T5A | 0.441441 | 0.73494 |
231 | PPS | 0.44086 | 0.719512 |
232 | AP0 | 0.440367 | 0.782051 |
233 | UPA | 0.440367 | 0.792208 |
234 | 4TC | 0.440367 | 0.782051 |
235 | YLC | 0.440367 | 0.753086 |
236 | ATR | 0.43956 | 0.794521 |
237 | 62X | 0.438776 | 0.746835 |
238 | DZD | 0.438596 | 0.772152 |
239 | 7D4 | 0.438202 | 0.74026 |
240 | CNA | 0.4375 | 0.789474 |
241 | A4P | 0.436364 | 0.717647 |
242 | KB1 | 0.435644 | 0.786667 |
243 | A3D | 0.434783 | 0.8 |
244 | QQX | 0.433735 | 0.714286 |
245 | A3T | 0.433333 | 0.880597 |
246 | IOT | 0.432432 | 0.705882 |
247 | IMO | 0.430233 | 0.780822 |
248 | J4G | 0.43 | 0.779221 |
249 | COD | 0.429825 | 0.689655 |
250 | 4TA | 0.429825 | 0.743902 |
251 | G A A A | 0.429825 | 0.759494 |
252 | AMP NAD | 0.429825 | 0.810811 |
253 | SP1 | 0.428571 | 0.75 |
254 | 139 | 0.428571 | 0.7625 |
255 | ADJ | 0.428571 | 0.765432 |
256 | RP1 | 0.428571 | 0.75 |
257 | ACK | 0.428571 | 0.763889 |
258 | NO7 | 0.427083 | 0.813333 |
259 | A2R | 0.427083 | 0.810811 |
260 | BT5 | 0.426087 | 0.705882 |
261 | SXZ | 0.425743 | 0.776316 |
262 | 6MZ | 0.425287 | 0.808219 |
263 | EO7 | 0.425287 | 0.705882 |
264 | AYB | 0.424779 | 0.705882 |
265 | M24 | 0.423729 | 0.740741 |
266 | 3L1 | 0.423077 | 0.826087 |
267 | MTP | 0.423077 | 0.777778 |
268 | 3D1 | 0.423077 | 0.826087 |
269 | 80F | 0.422414 | 0.73494 |
270 | F2R | 0.421053 | 0.714286 |
271 | 2BA | 0.420455 | 0.791667 |
272 | CMP | 0.420455 | 0.802817 |
273 | NAE | 0.420168 | 0.779221 |
274 | A A A | 0.42 | 0.810811 |
275 | PO4 PO4 A A A A PO4 | 0.42 | 0.805556 |
276 | NAJ PZO | 0.418803 | 0.782051 |
277 | N37 | 0.418182 | 0.830986 |
278 | 26A | 0.417722 | 0.84058 |
279 | 2FA | 0.417722 | 0.842857 |
280 | 2VA | 0.417582 | 0.855072 |
281 | BTX | 0.417391 | 0.714286 |
282 | A G | 0.417391 | 0.769231 |
283 | NAQ | 0.416667 | 0.759494 |
284 | U A G G | 0.413793 | 0.769231 |
285 | ZID | 0.413223 | 0.8 |
286 | 5F1 | 0.4125 | 0.782609 |
287 | YLY | 0.411765 | 0.705882 |
288 | D3Y | 0.408163 | 0.842857 |
289 | KH3 | 0.407407 | 0.75641 |
290 | U A | 0.40678 | 0.792208 |
291 | ITT | 0.406593 | 0.77027 |
292 | PGS | 0.406593 | 0.725 |
293 | NA7 | 0.405941 | 0.789474 |
294 | NDE | 0.404762 | 0.789474 |
295 | SO8 | 0.404255 | 0.842857 |
296 | 3NZ | 0.401961 | 0.833333 |
297 | F0P | 0.401786 | 0.797297 |
298 | 3AT | 0.4 | 0.797297 |
299 | 1DA | 0.4 | 0.907692 |
300 | 6MD | 0.4 | 0.865672 |
301 | OZP | 0.4 | 0.797297 |
This union binding pocket(no: 1) in the query (biounit: 5dhu.bio1) has 55 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 5dhu.bio1) has 20 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 5dhu.bio1) has 19 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 5dhu.bio1) has 55 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |