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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 | A3N | 1 | 1 |
2 | ADN | 0.651515 | 0.923077 |
3 | XYA | 0.651515 | 0.923077 |
4 | RAB | 0.651515 | 0.923077 |
5 | AOC | 0.64 | 0.924242 |
6 | 5N5 | 0.632353 | 0.953125 |
7 | A4D | 0.623188 | 0.923077 |
8 | 5CD | 0.623188 | 0.878788 |
9 | EP4 | 0.597222 | 0.869565 |
10 | M2T | 0.589041 | 0.819444 |
11 | DTA | 0.589041 | 0.828571 |
12 | 3DH | 0.586667 | 0.867647 |
13 | 6RE | 0.584416 | 0.821918 |
14 | MTA | 0.581081 | 0.867647 |
15 | AMP | 0.571429 | 0.783784 |
16 | LMS | 0.571429 | 0.690476 |
17 | A | 0.571429 | 0.783784 |
18 | J7C | 0.56962 | 0.833333 |
19 | SRA | 0.564103 | 0.74359 |
20 | GJV | 0.5625 | 0.810811 |
21 | ZAS | 0.551282 | 0.830986 |
22 | 5AD | 0.550725 | 0.815385 |
23 | ABM | 0.55 | 0.763158 |
24 | A2D | 0.55 | 0.786667 |
25 | 45A | 0.55 | 0.763158 |
26 | 5AS | 0.548781 | 0.689655 |
27 | DSH | 0.5375 | 0.859155 |
28 | BA3 | 0.536585 | 0.786667 |
29 | AP2 | 0.536585 | 0.75641 |
30 | A12 | 0.536585 | 0.75641 |
31 | AU1 | 0.535714 | 0.766234 |
32 | ADP | 0.53012 | 0.786667 |
33 | AP5 | 0.53012 | 0.786667 |
34 | B4P | 0.53012 | 0.786667 |
35 | S4M | 0.52439 | 0.782051 |
36 | SON | 0.52381 | 0.734177 |
37 | AN2 | 0.52381 | 0.776316 |
38 | AT4 | 0.52381 | 0.75641 |
39 | ADP MG | 0.52381 | 0.783784 |
40 | MAO | 0.518072 | 0.75 |
41 | M33 | 0.517647 | 0.776316 |
42 | ADX | 0.517647 | 0.710843 |
43 | CA0 | 0.517647 | 0.766234 |
44 | MHZ | 0.517647 | 0.772152 |
45 | ACP | 0.511628 | 0.766234 |
46 | 50T | 0.511628 | 0.776316 |
47 | ATP | 0.511628 | 0.786667 |
48 | SFG | 0.511628 | 0.814286 |
49 | HEJ | 0.511628 | 0.786667 |
50 | H1Q | 0.511628 | 0.773333 |
51 | KG4 | 0.511628 | 0.766234 |
52 | G5A | 0.511364 | 0.689655 |
53 | A7D | 0.505882 | 0.869565 |
54 | APC | 0.505747 | 0.75641 |
55 | AR6 | 0.505747 | 0.786667 |
56 | AQP | 0.505747 | 0.786667 |
57 | PRX | 0.505747 | 0.74359 |
58 | 5FA | 0.505747 | 0.786667 |
59 | APR | 0.505747 | 0.786667 |
60 | ANP | 0.505618 | 0.766234 |
61 | ADV | 0.5 | 0.75641 |
62 | Y3J | 0.5 | 0.791045 |
63 | APC MG | 0.5 | 0.763158 |
64 | ATP MG | 0.5 | 0.783784 |
65 | 7D7 | 0.5 | 0.808824 |
66 | RBY | 0.5 | 0.75641 |
67 | ADP PO3 | 0.5 | 0.783784 |
68 | AGS | 0.5 | 0.746835 |
69 | SAP | 0.5 | 0.746835 |
70 | AD9 | 0.5 | 0.766234 |
71 | 8X1 | 0.494624 | 0.666667 |
72 | A5A | 0.494505 | 0.674419 |
73 | 5X8 | 0.494253 | 0.855072 |
74 | VO4 ADP | 0.48913 | 0.753247 |
75 | ADP VO4 | 0.48913 | 0.753247 |
76 | SSA | 0.48913 | 0.689655 |
77 | T99 | 0.488889 | 0.75641 |
78 | ACQ | 0.488889 | 0.766234 |
79 | TAT | 0.488889 | 0.75641 |
80 | GAP | 0.488889 | 0.789474 |
81 | 54H | 0.483871 | 0.659091 |
82 | 52H | 0.483871 | 0.651685 |
83 | VMS | 0.483871 | 0.659091 |
84 | 5AL | 0.483516 | 0.753247 |
85 | 8LE | 0.483516 | 0.725 |
86 | SA8 | 0.483146 | 0.810811 |
87 | A5D | 0.483146 | 0.828571 |
88 | NEC | 0.481928 | 0.865672 |
89 | A3G | 0.481928 | 0.897059 |
90 | 3AM | 0.481481 | 0.77027 |
91 | 53H | 0.478723 | 0.651685 |
92 | TSB | 0.478723 | 0.686047 |
93 | MAP | 0.478723 | 0.746835 |
94 | 5CA | 0.478723 | 0.689655 |
95 | ATF | 0.478261 | 0.75641 |
96 | ADP ALF | 0.478261 | 0.725 |
97 | ALF ADP | 0.478261 | 0.725 |
98 | SAH | 0.477778 | 0.830986 |
99 | SAI | 0.477778 | 0.819444 |
100 | OOB | 0.473684 | 0.753247 |
101 | 9ZA | 0.473684 | 0.716049 |
102 | 9ZD | 0.473684 | 0.716049 |
103 | SRP | 0.473118 | 0.75641 |
104 | S7M | 0.473118 | 0.766234 |
105 | 8LH | 0.473118 | 0.75641 |
106 | 6YZ | 0.473118 | 0.766234 |
107 | SAM | 0.472527 | 0.766234 |
108 | P5A | 0.469388 | 0.659341 |
109 | NSS | 0.46875 | 0.670455 |
110 | ADQ | 0.46875 | 0.789474 |
111 | DSZ | 0.46875 | 0.670455 |
112 | 0UM | 0.46875 | 0.8 |
113 | LSS | 0.46875 | 0.637363 |
114 | 4AD | 0.46875 | 0.746835 |
115 | HQG | 0.468085 | 0.776316 |
116 | EEM | 0.467391 | 0.766234 |
117 | AAT | 0.467391 | 0.835616 |
118 | N5O | 0.464286 | 0.855072 |
119 | DLL | 0.463918 | 0.753247 |
120 | 00A | 0.463918 | 0.716049 |
121 | NVA LMS | 0.463918 | 0.630435 |
122 | AHX | 0.463918 | 0.75 |
123 | DAL AMP | 0.463158 | 0.753247 |
124 | 8LQ | 0.463158 | 0.734177 |
125 | A22 | 0.463158 | 0.776316 |
126 | LEU LMS | 0.459184 | 0.630435 |
127 | ADP BMA | 0.459184 | 0.789474 |
128 | S8M | 0.458333 | 0.797297 |
129 | OZV | 0.458333 | 0.786667 |
130 | 25A | 0.458333 | 0.763158 |
131 | 5SV | 0.458333 | 0.707317 |
132 | 8QN | 0.458333 | 0.753247 |
133 | SMM | 0.457447 | 0.7375 |
134 | GSU | 0.454545 | 0.651685 |
135 | KAA | 0.454545 | 0.666667 |
136 | A A | 0.454545 | 0.763158 |
137 | 3AD | 0.454545 | 0.878788 |
138 | B5V | 0.454545 | 0.734177 |
139 | A3S | 0.454545 | 0.882353 |
140 | AMO | 0.453608 | 0.75641 |
141 | PAJ | 0.453608 | 0.740741 |
142 | A3R | 0.453608 | 0.782051 |
143 | A1R | 0.453608 | 0.782051 |
144 | N5A | 0.453488 | 0.852941 |
145 | 2AM | 0.451219 | 0.783784 |
146 | B5M | 0.45098 | 0.725 |
147 | YLA | 0.45045 | 0.746988 |
148 | JB6 | 0.45 | 0.716049 |
149 | PTJ | 0.45 | 0.707317 |
150 | BIS | 0.45 | 0.7375 |
151 | NB8 | 0.45 | 0.728395 |
152 | TXA | 0.45 | 0.75641 |
153 | 8Q2 | 0.449541 | 0.685393 |
154 | A3P | 0.448276 | 0.76 |
155 | YSA | 0.446602 | 0.651685 |
156 | 3UK | 0.444444 | 0.74359 |
157 | 9X8 | 0.444444 | 0.746835 |
158 | A3T | 0.444444 | 0.895522 |
159 | OAD | 0.444444 | 0.766234 |
160 | GEK | 0.443299 | 0.797297 |
161 | AMP DBH | 0.442308 | 0.766234 |
162 | 4UV | 0.442308 | 0.746835 |
163 | WAQ | 0.44 | 0.716049 |
164 | PR8 | 0.44 | 0.731707 |
165 | LAD | 0.44 | 0.740741 |
166 | CC5 | 0.44 | 0.863636 |
167 | 7D5 | 0.439024 | 0.727273 |
168 | FA5 | 0.436893 | 0.734177 |
169 | 8PZ | 0.436893 | 0.670455 |
170 | YAP | 0.436893 | 0.725 |
171 | FYA | 0.435644 | 0.753247 |
172 | 9K8 | 0.435644 | 0.630435 |
173 | 3OD | 0.435644 | 0.766234 |
174 | 1ZZ | 0.435644 | 0.682353 |
175 | ME8 | 0.435644 | 0.702381 |
176 | SXZ | 0.435644 | 0.766234 |
177 | OVE | 0.435294 | 0.753247 |
178 | 62X | 0.434343 | 0.759494 |
179 | 4UU | 0.433962 | 0.746835 |
180 | XAH | 0.432692 | 0.722892 |
181 | B1U | 0.432692 | 0.617021 |
182 | MYR AMP | 0.431373 | 0.682353 |
183 | 25L | 0.431373 | 0.776316 |
184 | K15 | 0.43 | 0.779221 |
185 | A6D | 0.43 | 0.734177 |
186 | QQX | 0.428571 | 0.705128 |
187 | 9SN | 0.427184 | 0.707317 |
188 | QQY | 0.423529 | 0.714286 |
189 | RP1 | 0.423529 | 0.717949 |
190 | SP1 | 0.423529 | 0.717949 |
191 | ACK | 0.423529 | 0.753425 |
192 | B5Y | 0.423077 | 0.725 |
193 | ATP A | 0.423077 | 0.773333 |
194 | ATP A A A | 0.423077 | 0.773333 |
195 | YLP | 0.422018 | 0.705882 |
196 | BS5 | 0.421053 | 0.67033 |
197 | AFH | 0.420561 | 0.740741 |
198 | 7MD | 0.420561 | 0.743902 |
199 | ARG AMP | 0.420561 | 0.714286 |
200 | PAP | 0.419355 | 0.773333 |
201 | D3Y | 0.418367 | 0.857143 |
202 | 4UW | 0.418182 | 0.719512 |
203 | NAI | 0.418182 | 0.759494 |
204 | 3L1 | 0.417722 | 0.84058 |
205 | 3D1 | 0.417722 | 0.84058 |
206 | MTP | 0.417722 | 0.791667 |
207 | KB1 | 0.417476 | 0.8 |
208 | KH3 | 0.416667 | 0.792208 |
209 | 4YB | 0.416667 | 0.637363 |
210 | 2BA | 0.41573 | 0.756757 |
211 | A2P | 0.41573 | 0.746667 |
212 | CMP | 0.41573 | 0.767123 |
213 | TYR AMP | 0.415094 | 0.725 |
214 | AF3 ADP 3PG | 0.414414 | 0.698795 |
215 | 2VA | 0.413043 | 0.869565 |
216 | AHZ | 0.412844 | 0.682353 |
217 | 26A | 0.4125 | 0.855072 |
218 | 2FA | 0.4125 | 0.857143 |
219 | 6MD | 0.4125 | 0.880597 |
220 | G3A | 0.411215 | 0.728395 |
221 | 7C5 | 0.411215 | 0.763158 |
222 | AP0 | 0.410714 | 0.75 |
223 | YLB | 0.410714 | 0.705882 |
224 | YLC | 0.410714 | 0.743902 |
225 | 48N | 0.409091 | 0.728395 |
226 | NO7 | 0.408163 | 0.826667 |
227 | 5F1 | 0.407407 | 0.771429 |
228 | GA7 | 0.407407 | 0.779221 |
229 | AR6 AR6 | 0.407407 | 0.763158 |
230 | G5P | 0.407407 | 0.728395 |
231 | PPS | 0.40625 | 0.690476 |
232 | NXX | 0.405405 | 0.75641 |
233 | DND | 0.405405 | 0.75641 |
234 | 7D3 | 0.404494 | 0.730769 |
235 | NVA 2AD | 0.404255 | 0.821918 |
236 | DQV | 0.40367 | 0.776316 |
237 | TAD | 0.40367 | 0.719512 |
238 | GTA | 0.40367 | 0.702381 |
239 | IOT | 0.403509 | 0.697674 |
240 | WSA | 0.401786 | 0.659091 |
241 | 649 | 0.401786 | 0.623656 |
242 | N37 | 0.401786 | 0.819444 |
243 | LAQ | 0.4 | 0.682353 |
244 | VRT | 0.4 | 0.833333 |
245 | SO8 | 0.4 | 0.857143 |
246 | HZ2 | 0.4 | 0.837838 |
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 |