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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 4 families. | |||||
1 | 2C05 | Ki = 1.9 uM | B4P | C20 H28 N10 O19 P4 | c1nc(c2c(n.... |
2 | 1HI3 | Ki = 64 uM | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
3 | 2C01 | Ki = 21 uM | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
4 | 2C02 | Ki = 70 uM | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
5 | 1HI5 | Ki = 92 uM | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
6 | 2BZZ | Ki = 0.37 uM | AP5 | C20 H29 N10 O22 P5 | c1nc(c2c(n.... |
7 | 1HI4 | Ki = 32 uM | A3P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
8 | 1H1H | Ki ~ 6.5 uM | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
9 | 5E13 | Ki = 57.8 uM | 5J9 | C17 H19 N11 O4 | c1c(nnn1[C.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 2C05 | Ki = 1.9 uM | B4P | C20 H28 N10 O19 P4 | c1nc(c2c(n.... |
2 | 1HI3 | Ki = 64 uM | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
3 | 2C01 | Ki = 21 uM | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
4 | 2C02 | Ki = 70 uM | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
5 | 1HI5 | Ki = 92 uM | ADP | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
6 | 2BZZ | Ki = 0.37 uM | AP5 | C20 H29 N10 O22 P5 | c1nc(c2c(n.... |
7 | 1HI4 | Ki = 32 uM | A3P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
8 | 1H1H | Ki ~ 6.5 uM | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
9 | 5E13 | Ki = 57.8 uM | 5J9 | C17 H19 N11 O4 | c1c(nnn1[C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | A2P | 1 | 1 |
2 | ATR | 0.835616 | 0.985294 |
3 | 2AM | 0.80597 | 0.956522 |
4 | A2R | 0.772152 | 0.943662 |
5 | A22 | 0.7625 | 0.943662 |
6 | 25A | 0.731707 | 0.957143 |
7 | NA7 | 0.72619 | 0.917808 |
8 | V3L | 0.7 | 0.957143 |
9 | A | 0.684932 | 0.956522 |
10 | AMP | 0.684932 | 0.956522 |
11 | A3P | 0.684211 | 0.985294 |
12 | OVE | 0.675676 | 0.916667 |
13 | 7D5 | 0.643836 | 0.888889 |
14 | 3AM | 0.626667 | 0.942029 |
15 | 25L | 0.626374 | 0.943662 |
16 | PO4 PO4 A A A A PO4 | 0.611111 | 0.942029 |
17 | NPW | 0.598039 | 0.848101 |
18 | NDP | 0.598039 | 0.881579 |
19 | XNP | 0.596154 | 0.858974 |
20 | PAP | 0.595238 | 0.971014 |
21 | NZQ | 0.592233 | 0.87013 |
22 | TXP | 0.592233 | 0.881579 |
23 | NJP | 0.586538 | 0.905405 |
24 | ODP | 0.586538 | 0.87013 |
25 | ABM | 0.575 | 0.902778 |
26 | 45A | 0.575 | 0.902778 |
27 | A2D | 0.575 | 0.929577 |
28 | PPS | 0.574713 | 0.858974 |
29 | ADP | 0.573171 | 0.957143 |
30 | AMP MG | 0.56962 | 0.914286 |
31 | SRA | 0.56962 | 0.90411 |
32 | AN2 | 0.566265 | 0.943662 |
33 | 2A5 | 0.564706 | 0.90411 |
34 | AP2 | 0.560976 | 0.917808 |
35 | A12 | 0.560976 | 0.917808 |
36 | BA3 | 0.560976 | 0.929577 |
37 | AGS | 0.55814 | 0.905405 |
38 | B4P | 0.554217 | 0.929577 |
39 | AP5 | 0.554217 | 0.929577 |
40 | HEJ | 0.552941 | 0.957143 |
41 | ATP | 0.552941 | 0.957143 |
42 | 7D3 | 0.548781 | 0.890411 |
43 | AT4 | 0.547619 | 0.917808 |
44 | 5FA | 0.546512 | 0.957143 |
45 | APC | 0.546512 | 0.917808 |
46 | AQP | 0.546512 | 0.957143 |
47 | RAB | 0.541667 | 0.802817 |
48 | XYA | 0.541667 | 0.802817 |
49 | ADN | 0.541667 | 0.802817 |
50 | AU1 | 0.541176 | 0.930556 |
51 | M33 | 0.541176 | 0.916667 |
52 | ADX | 0.541176 | 0.835443 |
53 | 7D4 | 0.541176 | 0.890411 |
54 | CA0 | 0.541176 | 0.90411 |
55 | NAP | 0.539823 | 0.930556 |
56 | HQG | 0.538462 | 0.943662 |
57 | 1DG | 0.535088 | 0.881579 |
58 | DG1 | 0.535088 | 0.881579 |
59 | TAP | 0.535088 | 0.893333 |
60 | ACP | 0.534884 | 0.930556 |
61 | KG4 | 0.534884 | 0.90411 |
62 | 50T | 0.534884 | 0.916667 |
63 | 7L1 | 0.530435 | 0.761364 |
64 | NA0 | 0.530435 | 0.917808 |
65 | ADP BEF | 0.529412 | 0.928571 |
66 | ADP MG | 0.529412 | 0.928571 |
67 | APR | 0.528736 | 0.929577 |
68 | AR6 | 0.528736 | 0.929577 |
69 | PRX | 0.528736 | 0.878378 |
70 | ACQ | 0.52809 | 0.930556 |
71 | T99 | 0.52809 | 0.917808 |
72 | TAT | 0.52809 | 0.917808 |
73 | D5M | 0.52439 | 0.915493 |
74 | DA | 0.52439 | 0.915493 |
75 | ADV | 0.522727 | 0.891892 |
76 | RBY | 0.522727 | 0.891892 |
77 | AD9 | 0.522727 | 0.930556 |
78 | ADQ | 0.521277 | 0.90411 |
79 | LMS | 0.518519 | 0.8125 |
80 | SON | 0.511628 | 0.917808 |
81 | ANP | 0.511111 | 0.930556 |
82 | 6YZ | 0.51087 | 0.930556 |
83 | NMN AMP PO4 | 0.509091 | 0.855263 |
84 | 7D7 | 0.506849 | 0.75 |
85 | ATP MG | 0.505618 | 0.928571 |
86 | ADP PO3 | 0.505618 | 0.928571 |
87 | APC MG | 0.505618 | 0.902778 |
88 | V2G | 0.505495 | 0.881579 |
89 | 5AL | 0.505495 | 0.916667 |
90 | 8LE | 0.505495 | 0.88 |
91 | J4G | 0.505155 | 0.905405 |
92 | ATF | 0.5 | 0.917808 |
93 | AV2 | 0.5 | 0.929577 |
94 | BEF ADP | 0.5 | 0.902778 |
95 | CO7 | 0.495935 | 0.770115 |
96 | AR6 AR6 | 0.495146 | 0.902778 |
97 | ENP | 0.494845 | 0.878378 |
98 | OAD | 0.494845 | 0.90411 |
99 | 9X8 | 0.494845 | 0.88 |
100 | ADP BMA | 0.494845 | 0.878378 |
101 | 5SV | 0.494737 | 0.833333 |
102 | SRP | 0.494624 | 0.891892 |
103 | 8LH | 0.494624 | 0.891892 |
104 | GAP | 0.494505 | 0.878378 |
105 | 101 | 0.493976 | 0.888889 |
106 | 5N5 | 0.486842 | 0.777778 |
107 | KMQ | 0.485149 | 0.891892 |
108 | BIS | 0.484848 | 0.893333 |
109 | PTJ | 0.484848 | 0.881579 |
110 | 00A | 0.484536 | 0.868421 |
111 | 8LQ | 0.484211 | 0.891892 |
112 | QA7 | 0.484211 | 0.88 |
113 | MAP | 0.484211 | 0.905405 |
114 | ANP MG | 0.483871 | 0.916667 |
115 | ALF ADP | 0.483871 | 0.855263 |
116 | VO4 ADP | 0.483871 | 0.930556 |
117 | CUU | 0.483146 | 0.957143 |
118 | 5AS | 0.482759 | 0.764706 |
119 | N01 | 0.482456 | 0.890411 |
120 | 5CD | 0.480519 | 0.788732 |
121 | A4D | 0.480519 | 0.777778 |
122 | OZV | 0.479167 | 0.929577 |
123 | 9ZD | 0.479167 | 0.893333 |
124 | 8QN | 0.479167 | 0.916667 |
125 | OOB | 0.479167 | 0.916667 |
126 | 9ZA | 0.479167 | 0.893333 |
127 | 3AT | 0.478261 | 0.957143 |
128 | DTA | 0.475 | 0.77027 |
129 | A3R | 0.474227 | 0.868421 |
130 | PAJ | 0.474227 | 0.846154 |
131 | AMO | 0.474227 | 0.891892 |
132 | A1R | 0.474227 | 0.868421 |
133 | 4AD | 0.474227 | 0.88 |
134 | 9BG | 0.473214 | 0.881579 |
135 | AOC | 0.470588 | 0.805556 |
136 | A3G | 0.470588 | 0.76 |
137 | 1ZZ | 0.47 | 0.825 |
138 | FYA | 0.47 | 0.890411 |
139 | 3OD | 0.47 | 0.90411 |
140 | JNT | 0.469388 | 0.90411 |
141 | AHX | 0.469388 | 0.857143 |
142 | DLL | 0.469388 | 0.916667 |
143 | MTA | 0.469136 | 0.756757 |
144 | 0WD | 0.469027 | 0.881579 |
145 | DAL AMP | 0.46875 | 0.890411 |
146 | UPA | 0.46789 | 0.868421 |
147 | 5X8 | 0.466667 | 0.746667 |
148 | DAT | 0.466667 | 0.916667 |
149 | 2VA | 0.466667 | 0.76 |
150 | LQJ | 0.466019 | 0.929577 |
151 | TM1 | 0.465347 | 0.802469 |
152 | 3UK | 0.464646 | 0.90411 |
153 | APU | 0.463636 | 0.905405 |
154 | EP4 | 0.4625 | 0.736842 |
155 | DTP | 0.462366 | 0.916667 |
156 | NWW | 0.461538 | 0.742857 |
157 | 9SN | 0.460784 | 0.857143 |
158 | LAD | 0.46 | 0.846154 |
159 | WAQ | 0.46 | 0.868421 |
160 | B5V | 0.46 | 0.891892 |
161 | PR8 | 0.46 | 0.835443 |
162 | 6RE | 0.458824 | 0.74359 |
163 | 3DH | 0.457831 | 0.756757 |
164 | M2T | 0.45679 | 0.717949 |
165 | NVA 2AD | 0.456522 | 0.721519 |
166 | ATP A A A | 0.456311 | 0.915493 |
167 | ATP A | 0.456311 | 0.915493 |
168 | TXA | 0.455446 | 0.891892 |
169 | ME8 | 0.455446 | 0.825 |
170 | JB6 | 0.455446 | 0.868421 |
171 | NB8 | 0.455446 | 0.857143 |
172 | GGZ | 0.453608 | 0.833333 |
173 | 5AD | 0.453333 | 0.753623 |
174 | ANZ | 0.45283 | 0.831169 |
175 | VRT | 0.451613 | 0.730769 |
176 | G5A | 0.451613 | 0.764706 |
177 | SO8 | 0.451613 | 0.75 |
178 | KL2 | 0.451219 | 0.873239 |
179 | MYR AMP | 0.45098 | 0.802469 |
180 | PUA | 0.449153 | 0.87013 |
181 | Y3J | 0.448718 | 0.732394 |
182 | AS | 0.448276 | 0.866667 |
183 | IMO | 0.448276 | 0.914286 |
184 | ACK | 0.447059 | 0.898551 |
185 | 103 | 0.447059 | 0.847222 |
186 | QQY | 0.447059 | 0.849315 |
187 | OMR | 0.445455 | 0.814815 |
188 | NDP DTT | 0.444444 | 0.783133 |
189 | A3S | 0.444444 | 0.77027 |
190 | 6MZ | 0.443182 | 0.915493 |
191 | 3AD | 0.443038 | 0.814286 |
192 | B5Y | 0.442308 | 0.88 |
193 | FA5 | 0.442308 | 0.891892 |
194 | B5M | 0.442308 | 0.88 |
195 | AFH | 0.439252 | 0.846154 |
196 | TSB | 0.438776 | 0.783133 |
197 | XAH | 0.438095 | 0.825 |
198 | A5A | 0.4375 | 0.792683 |
199 | DSH | 0.436782 | 0.708861 |
200 | NAX | 0.436364 | 0.835443 |
201 | NAI | 0.436364 | 0.868421 |
202 | QQX | 0.435294 | 0.837838 |
203 | H1Q | 0.434783 | 0.888889 |
204 | A3T | 0.434783 | 0.780822 |
205 | 4UV | 0.433962 | 0.88 |
206 | SSA | 0.43299 | 0.764706 |
207 | J7C | 0.431818 | 0.753247 |
208 | DDS | 0.431579 | 0.888889 |
209 | LAQ | 0.431193 | 0.825 |
210 | ZAS | 0.430233 | 0.75 |
211 | G3A | 0.429907 | 0.881579 |
212 | AP0 | 0.428571 | 0.857143 |
213 | CC5 | 0.428571 | 0.8 |
214 | 52H | 0.428571 | 0.764706 |
215 | DCA | 0.428571 | 0.788235 |
216 | VMS | 0.428571 | 0.77381 |
217 | 54H | 0.428571 | 0.77381 |
218 | ETB | 0.428571 | 0.797619 |
219 | 48N | 0.427273 | 0.857143 |
220 | DZ4 | 0.427083 | 0.891892 |
221 | S4M | 0.426966 | 0.651163 |
222 | 8BR | 0.426966 | 0.891892 |
223 | G5P | 0.425926 | 0.881579 |
224 | 7MD | 0.425926 | 0.825 |
225 | GA7 | 0.425926 | 0.866667 |
226 | 4UU | 0.425926 | 0.88 |
227 | ARG AMP | 0.425926 | 0.814815 |
228 | 3D1 | 0.425 | 0.756757 |
229 | 3L1 | 0.425 | 0.756757 |
230 | 53H | 0.424242 | 0.764706 |
231 | 8X1 | 0.424242 | 0.738636 |
232 | 5CA | 0.424242 | 0.764706 |
233 | 6V0 | 0.423423 | 0.857143 |
234 | TXD | 0.423423 | 0.868421 |
235 | 4UW | 0.423423 | 0.846154 |
236 | UP5 | 0.423423 | 0.88 |
237 | PAX | 0.422764 | 0.8375 |
238 | MAO | 0.422222 | 0.743902 |
239 | 71V | 0.422222 | 0.868421 |
240 | GTA | 0.422018 | 0.848101 |
241 | TAD | 0.422018 | 0.846154 |
242 | DQV | 0.422018 | 0.916667 |
243 | 0T1 | 0.421488 | 0.788235 |
244 | COA | 0.421488 | 0.788235 |
245 | SAH | 0.421053 | 0.727273 |
246 | AMP DBH | 0.420561 | 0.853333 |
247 | NEC | 0.420455 | 0.72973 |
248 | TYM | 0.419643 | 0.891892 |
249 | ALF ADP 3PG | 0.419643 | 0.822785 |
250 | TXE | 0.419643 | 0.868421 |
251 | SFG | 0.419355 | 0.733333 |
252 | NDO | 0.418033 | 0.90411 |
253 | P5A | 0.417476 | 0.730337 |
254 | 139 | 0.417391 | 0.835443 |
255 | 4TC | 0.415929 | 0.857143 |
256 | LSS | 0.415842 | 0.747126 |
257 | NSS | 0.415842 | 0.764706 |
258 | DSZ | 0.415842 | 0.764706 |
259 | AAM | 0.41573 | 0.956522 |
260 | A3N | 0.41573 | 0.746667 |
261 | WMP | 0.415254 | 0.876712 |
262 | YLP | 0.414414 | 0.804878 |
263 | LPA AMP | 0.414414 | 0.802469 |
264 | ZZB | 0.413793 | 0.802469 |
265 | A7D | 0.413043 | 0.76 |
266 | C2R | 0.411765 | 0.863014 |
267 | AMZ | 0.411765 | 0.875 |
268 | NVA LMS | 0.411765 | 0.738636 |
269 | CAO | 0.41129 | 0.761364 |
270 | 30N | 0.41129 | 0.72043 |
271 | COS | 0.41129 | 0.770115 |
272 | AMX | 0.41129 | 0.797619 |
273 | B1U | 0.411215 | 0.722222 |
274 | GJV | 0.411111 | 0.734177 |
275 | DND | 0.410714 | 0.891892 |
276 | 128 | 0.410714 | 0.783133 |
277 | SA8 | 0.410526 | 0.691358 |
278 | A5D | 0.410526 | 0.77027 |
279 | PGS | 0.408602 | 0.844156 |
280 | 2SA | 0.408163 | 0.891892 |
281 | CMX | 0.408 | 0.788235 |
282 | SCO | 0.408 | 0.788235 |
283 | NWQ | 0.406977 | 0.722222 |
284 | CA6 | 0.40625 | 0.697917 |
285 | 6C6 | 0.40625 | 0.866667 |
286 | SAI | 0.40625 | 0.717949 |
287 | 12D | 0.405405 | 0.792683 |
288 | AHZ | 0.405405 | 0.802469 |
289 | ADJ | 0.405172 | 0.814815 |
290 | FCX | 0.404762 | 0.761364 |
291 | ACO | 0.404762 | 0.761364 |
292 | FAM | 0.404762 | 0.770115 |
293 | N5O | 0.404494 | 0.746667 |
294 | S7M | 0.40404 | 0.674699 |
295 | GSU | 0.403846 | 0.764706 |
296 | KAA | 0.403846 | 0.738636 |
297 | 7MC | 0.403509 | 0.804878 |
298 | L3W | 0.403509 | 0.891892 |
299 | YLB | 0.403509 | 0.804878 |
300 | YLC | 0.403509 | 0.825 |
301 | NIA | 0.402299 | 0.807692 |
302 | 2GP | 0.402174 | 0.891892 |
303 | 6IA | 0.402062 | 0.822785 |
304 | HAX | 0.401575 | 0.770115 |
305 | 9K8 | 0.4 | 0.7 |
306 | A4P | 0.4 | 0.807229 |
307 | 80F | 0.4 | 0.804878 |
This union binding pocket(no: 1) in the query (biounit: 2bzz.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 5ARK | UMP | 37.3134 |
2 | 2RNF | UM3 | 41.6667 |