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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 1 families. | |||||
1 | 4PG1 | - | Y39 | C13 H24 O2 | CCCCCCCCC[.... |
2 | 4PGK | - | Y69 | C17 H34 O4 | CCOCCOCCOC.... |
3 | 4PGI | - | Y69 | C17 H34 O4 | CCOCCOCCOC.... |
4 | 4TW3 | - | STE | C18 H36 O2 | CCCCCCCCCC.... |
5 | 4PG0 | - | Y39 | C13 H24 O2 | CCCCCCCCC[.... |
6 | 4KVS | - | 6NA | C6 H12 O2 | CCCCCC(=O).... |
7 | 4KVQ | - | PLM | C16 H32 O2 | CCCCCCCCCC.... |
8 | 4KVR | - | 6NA | C6 H12 O2 | CCCCCC(=O).... |
9 | 4QUW | - | PL3 | C16 H34 O | CCCCCCCCCC.... |
10 | 4RC5 | - | PL3 | C16 H34 O | CCCCCCCCCC.... |
11 | 4RC8 | - | STE | C18 H36 O2 | CCCCCCCCCC.... |
12 | 5K52 | - | OCD | C18 H36 O | CCCCCCCCCC.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4PG1 | - | Y39 | C13 H24 O2 | CCCCCCCCC[.... |
2 | 4PGK | - | Y69 | C17 H34 O4 | CCOCCOCCOC.... |
3 | 4PGI | - | Y69 | C17 H34 O4 | CCOCCOCCOC.... |
4 | 4TW3 | - | STE | C18 H36 O2 | CCCCCCCCCC.... |
5 | 4PG0 | - | Y39 | C13 H24 O2 | CCCCCCCCC[.... |
6 | 4KVS | - | 6NA | C6 H12 O2 | CCCCCC(=O).... |
7 | 4KVQ | - | PLM | C16 H32 O2 | CCCCCCCCCC.... |
8 | 4KVR | - | 6NA | C6 H12 O2 | CCCCCC(=O).... |
9 | 5K53 | - | STE | C18 H36 O2 | CCCCCCCCCC.... |
10 | 4RC7 | - | PL3 | C16 H34 O | CCCCCCCCCC.... |
11 | 4QUW | - | PL3 | C16 H34 O | CCCCCCCCCC.... |
12 | 4RC5 | - | PL3 | C16 H34 O | CCCCCCCCCC.... |
13 | 4RC8 | - | STE | C18 H36 O2 | CCCCCCCCCC.... |
14 | 5K52 | - | OCD | C18 H36 O | CCCCCCCCCC.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 6NA | 1 | 1 |
2 | SHV | 0.782609 | 0.95 |
3 | OCA | 0.75 | 0.904762 |
4 | PLM | 0.72 | 0.904762 |
5 | DCR | 0.72 | 0.904762 |
6 | 11A | 0.72 | 0.904762 |
7 | EW8 | 0.72 | 0.904762 |
8 | F15 | 0.72 | 0.904762 |
9 | DKA | 0.72 | 0.904762 |
10 | X90 | 0.72 | 0.904762 |
11 | STE | 0.72 | 0.904762 |
12 | DAO | 0.72 | 0.904762 |
13 | F23 | 0.72 | 0.904762 |
14 | MYR | 0.72 | 0.904762 |
15 | TDA | 0.72 | 0.904762 |
16 | KNA | 0.72 | 0.904762 |
17 | LEA | 0.681818 | 0.894737 |
18 | 0L1 | 0.619048 | 0.608696 |
19 | KTC | 0.580645 | 0.791667 |
20 | BUA | 0.545455 | 0.736842 |
21 | OOA | 0.533333 | 0.75 |
22 | NER | 0.529412 | 0.863636 |
23 | ELA | 0.529412 | 0.863636 |
24 | PAM | 0.529412 | 0.863636 |
25 | VCA | 0.529412 | 0.863636 |
26 | OLA | 0.529412 | 0.863636 |
27 | MYZ | 0.5 | 0.818182 |
28 | ODD | 0.486486 | 0.826087 |
29 | 9J6 | 0.483871 | 0.653846 |
30 | EIC | 0.461538 | 0.826087 |
31 | EOD | 0.461538 | 0.633333 |
32 | M12 | 0.454545 | 0.782609 |
33 | 3LA | 0.428571 | 0.72 |
34 | D0G | 0.416667 | 0.863636 |
35 | BMJ | 0.416667 | 0.863636 |
36 | BNV | 0.416667 | 0.863636 |
37 | ITY | 0.410256 | 0.76 |
38 | ACD | 0.410256 | 0.826087 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | HTX | 0.9944 |
2 | SHO | 0.9866 |
3 | VKC | 0.9740 |
4 | DAV | 0.9710 |
5 | DQY | 0.9620 |
6 | 3OM | 0.9601 |
7 | ACA | 0.9590 |
8 | NLE | 0.9576 |
9 | HPN | 0.9566 |
10 | GLU | 0.9559 |
11 | FUM | 0.9555 |
12 | GUA | 0.9553 |
13 | ABU | 0.9550 |
14 | SIN | 0.9544 |
15 | 16D | 0.9540 |
16 | AG2 | 0.9511 |
17 | 4MV | 0.9497 |
18 | HSE | 0.9482 |
19 | ORN | 0.9469 |
20 | MAE | 0.9457 |
21 | N6C | 0.9451 |
22 | OKG | 0.9440 |
23 | LEU | 0.9429 |
24 | BHH | 0.9429 |
25 | MET | 0.9424 |
26 | SHF | 0.9420 |
27 | GLN | 0.9419 |
28 | SSN | 0.9418 |
29 | KQY | 0.9414 |
30 | 49F | 0.9412 |
31 | HDA | 0.9411 |
32 | 5XA | 0.9400 |
33 | HP6 | 0.9400 |
34 | 3OL | 0.9398 |
35 | HE2 | 0.9394 |
36 | A8C | 0.9393 |
37 | 0VT | 0.9392 |
38 | BUB | 0.9392 |
39 | O8Y | 0.9389 |
40 | MED | 0.9387 |
41 | YIV | 0.9387 |
42 | PG0 | 0.9385 |
43 | HE4 | 0.9383 |
44 | 2CO | 0.9381 |
45 | 9X7 | 0.9373 |
46 | LMR | 0.9372 |
47 | AKG | 0.9371 |
48 | KMT | 0.9369 |
49 | URO | 0.9369 |
50 | 98J | 0.9361 |
51 | HCS | 0.9354 |
52 | NVA | 0.9346 |
53 | 1SH | 0.9335 |
54 | MHN | 0.9329 |
55 | GLY GLY | 0.9329 |
56 | OEG | 0.9328 |
57 | S2G | 0.9327 |
58 | 1KA | 0.9319 |
59 | OCT | 0.9318 |
60 | PG3 | 0.9312 |
61 | BHL | 0.9311 |
62 | BHL BHL | 0.9311 |
63 | DGL | 0.9308 |
64 | 9X6 | 0.9308 |
65 | OPE | 0.9295 |
66 | BP9 | 0.9290 |
67 | HSM | 0.9288 |
68 | HX2 | 0.9287 |
69 | 69O | 0.9281 |
70 | MUC | 0.9278 |
71 | IXW | 0.9272 |
72 | CMS | 0.9271 |
73 | 650 | 0.9250 |
74 | 7BC | 0.9247 |
75 | FBJ | 0.9244 |
76 | MLT | 0.9241 |
77 | H95 | 0.9237 |
78 | DAS | 0.9236 |
79 | OGA | 0.9231 |
80 | NMG | 0.9225 |
81 | 2HG | 0.9222 |
82 | 4SD | 0.9221 |
83 | URP | 0.9217 |
84 | 7C3 | 0.9215 |
85 | ASP | 0.9211 |
86 | CYS | 0.9208 |
87 | 258 | 0.9206 |
88 | 266 | 0.9204 |
89 | DGN | 0.9203 |
90 | G3P | 0.9201 |
91 | 2RH | 0.9199 |
92 | 9J3 | 0.9199 |
93 | GOJ | 0.9199 |
94 | PE9 | 0.9196 |
95 | 2IT | 0.9188 |
96 | 1SP | 0.9185 |
97 | HYP | 0.9183 |
98 | OAA | 0.9180 |
99 | 3SS | 0.9179 |
100 | HBA | 0.9173 |
101 | LYN | 0.9171 |
102 | PUT | 0.9168 |
103 | ONL | 0.9166 |
104 | 13P | 0.9165 |
105 | PEA | 0.9165 |
106 | PGA | 0.9160 |
107 | IHG | 0.9160 |
108 | MSE | 0.9159 |
109 | NTU | 0.9152 |
110 | S8V | 0.9151 |
111 | 6JN | 0.9138 |
112 | ZBT | 0.9137 |
113 | COI | 0.9135 |
114 | LYS | 0.9133 |
115 | BXO | 0.9131 |
116 | HIS | 0.9130 |
117 | X1S | 0.9128 |
118 | ITU | 0.9128 |
119 | JYD | 0.9125 |
120 | ASN | 0.9124 |
121 | HY1 | 0.9123 |
122 | HL5 | 0.9121 |
123 | ILE | 0.9121 |
124 | ZGL | 0.9118 |
125 | 4HA | 0.9115 |
126 | AML | 0.9112 |
127 | 4FA | 0.9110 |
128 | ONH | 0.9107 |
129 | AL0 | 0.9105 |
130 | CSS | 0.9097 |
131 | DLY | 0.9094 |
132 | NYL | 0.9094 |
133 | 9YL | 0.9091 |
134 | UGC | 0.9090 |
135 | TEO | 0.9089 |
136 | MPJ | 0.9088 |
137 | KMH | 0.9087 |
138 | IZC | 0.9086 |
139 | PRA | 0.9084 |
140 | PEL | 0.9084 |
141 | 4VP | 0.9083 |
142 | FQI | 0.9083 |
143 | GLY ALA | 0.9081 |
144 | GPJ | 0.9078 |
145 | PAH | 0.9077 |
146 | 2KT | 0.9075 |
147 | DE5 | 0.9073 |
148 | 4LR | 0.9073 |
149 | DYA | 0.9072 |
150 | 8EW | 0.9069 |
151 | GPF | 0.9066 |
152 | BNF | 0.9066 |
153 | 3HG | 0.9066 |
154 | HSO | 0.9061 |
155 | 7WG | 0.9058 |
156 | UY7 | 0.9058 |
157 | SEP | 0.9057 |
158 | G3H | 0.9041 |
159 | PHB | 0.9038 |
160 | CCD | 0.9037 |
161 | SD4 | 0.9036 |
162 | 9ON | 0.9036 |
163 | CEE | 0.9036 |
164 | RB5 | 0.9035 |
165 | PGH | 0.9033 |
166 | 271 | 0.9032 |
167 | ETX | 0.9031 |
168 | AC6 | 0.9030 |
169 | VAH | 0.9028 |
170 | LTL | 0.9024 |
171 | CXF | 0.9023 |
172 | NF3 | 0.9019 |
173 | AT3 | 0.9015 |
174 | XBT | 0.9015 |
175 | GGL | 0.9013 |
176 | SSB | 0.9012 |
177 | OK7 | 0.9012 |
178 | PAC | 0.9011 |
179 | SER | 0.9010 |
180 | 40E | 0.9010 |
181 | 1GP | 0.9010 |
182 | TZL | 0.9008 |
183 | 23W | 0.9006 |
184 | 7CL | 0.9004 |
185 | 1DU | 0.9003 |
186 | TIU | 0.9001 |
187 | XLS | 0.9001 |
188 | ACH | 0.9000 |
189 | 54D | 0.9000 |
190 | 6XA | 0.8993 |
191 | YRL | 0.8993 |
192 | ROR | 0.8992 |
193 | AE3 | 0.8992 |
194 | R9M | 0.8991 |
195 | 268 | 0.8990 |
196 | MEQ | 0.8989 |
197 | XYL | 0.8988 |
198 | XRG | 0.8988 |
199 | A20 | 0.8987 |
200 | SPA | 0.8987 |
201 | MEV | 0.8984 |
202 | C2B | 0.8984 |
203 | 3S5 | 0.8979 |
204 | LLQ | 0.8979 |
205 | AEF | 0.8977 |
206 | CCE | 0.8975 |
207 | FAN | 0.8974 |
208 | LNO | 0.8974 |
209 | ISZ | 0.8973 |
210 | FW5 | 0.8969 |
211 | NIZ | 0.8969 |
212 | THE | 0.8968 |
213 | XUL | 0.8966 |
214 | FBA | 0.8965 |
215 | OC9 | 0.8963 |
216 | OYA | 0.8963 |
217 | IP8 | 0.8961 |
218 | DHR | 0.8958 |
219 | BHO | 0.8954 |
220 | 3PP | 0.8953 |
221 | NSD | 0.8952 |
222 | PSE | 0.8951 |
223 | GP9 | 0.8949 |
224 | NM3 | 0.8949 |
225 | RTK | 0.8948 |
226 | HZP | 0.8942 |
227 | TZE | 0.8940 |
228 | EHM | 0.8935 |
229 | DPF | 0.8933 |
230 | QY9 | 0.8933 |
231 | FEH | 0.8926 |
232 | MHO | 0.8924 |
233 | 1SA | 0.8922 |
234 | CHH | 0.8920 |
235 | MD0 | 0.8919 |
236 | 14J | 0.8919 |
237 | I1E | 0.8917 |
238 | QDK | 0.8908 |
239 | 5BR | 0.8907 |
240 | 264 | 0.8907 |
241 | B3M | 0.8903 |
242 | PPR | 0.8903 |
243 | H8N | 0.8902 |
244 | DTL | 0.8901 |
245 | SME | 0.8899 |
246 | HYA | 0.8893 |
247 | 4JM | 0.8891 |
248 | RBL | 0.8885 |
249 | NLP | 0.8885 |
250 | EOU | 0.8882 |
251 | PEP | 0.8875 |
252 | JZ7 | 0.8874 |
253 | DAL DAL | 0.8874 |
254 | N4B | 0.8872 |
255 | XAP | 0.8869 |
256 | SPV | 0.8867 |
257 | 5FX | 0.8865 |
258 | 717 | 0.8863 |
259 | PLU | 0.8862 |
260 | GJZ | 0.8862 |
261 | K6V | 0.8861 |
262 | SGL | 0.8861 |
263 | RBJ | 0.8854 |
264 | CFI | 0.8851 |
265 | SKJ | 0.8849 |
266 | COM | 0.8849 |
267 | PHU | 0.8843 |
268 | CCU | 0.8840 |
269 | PO6 | 0.8838 |
270 | I38 | 0.8838 |
271 | ALA ALA | 0.8837 |
272 | AHN | 0.8836 |
273 | FK8 | 0.8836 |
274 | NM2 | 0.8828 |
275 | LT1 | 0.8827 |
276 | ITN | 0.8825 |
277 | 129 | 0.8821 |
278 | FOM | 0.8819 |
279 | 3SL | 0.8816 |
280 | PZM | 0.8814 |
281 | MPH | 0.8805 |
282 | MZW | 0.8805 |
283 | NBN | 0.8803 |
284 | NXA | 0.8801 |
285 | TPA | 0.8800 |
286 | PKU | 0.8799 |
287 | 2EH | 0.8796 |
288 | M4T | 0.8792 |
289 | 3PG | 0.8790 |
290 | 2AS | 0.8789 |
291 | K34 | 0.8789 |
292 | DHI | 0.8789 |
293 | O45 | 0.8788 |
294 | 1CO | 0.8785 |
295 | TAR | 0.8781 |
296 | 152 | 0.8779 |
297 | TAU | 0.8777 |
298 | 7UC | 0.8772 |
299 | 3YP | 0.8771 |
300 | 2FT | 0.8769 |
301 | GZ3 | 0.8767 |
302 | I4B | 0.8767 |
303 | UYA | 0.8763 |
304 | 0V5 | 0.8758 |
305 | 3LR | 0.8757 |
306 | 9SB | 0.8757 |
307 | TYL | 0.8757 |
308 | R67 | 0.8753 |
309 | 5XC | 0.8745 |
310 | CYX | 0.8741 |
311 | Q9Z | 0.8735 |
312 | DCL | 0.8729 |
313 | 7OD | 0.8724 |
314 | DZA | 0.8719 |
315 | HCI | 0.8711 |
316 | GVM | 0.8710 |
317 | PC | 0.8709 |
318 | LDP | 0.8706 |
319 | UN1 | 0.8705 |
320 | M45 | 0.8703 |
321 | XIZ | 0.8701 |
322 | LUQ | 0.8700 |
323 | DPJ | 0.8695 |
324 | LER | 0.8695 |
325 | M6W | 0.8690 |
326 | ENW | 0.8688 |
327 | JFJ | 0.8684 |
328 | SYM | 0.8681 |
329 | HDH | 0.8677 |
330 | 5XB | 0.8670 |
331 | CUW | 0.8664 |
332 | PEQ | 0.8662 |
333 | HPV | 0.8642 |
334 | OSE | 0.8642 |
335 | HG3 | 0.8638 |
336 | RNT | 0.8635 |
337 | 1DV | 0.8635 |
338 | ICF | 0.8634 |
339 | 9GB | 0.8623 |
340 | FOC | 0.8619 |
341 | 8GL | 0.8616 |
342 | OOG | 0.8615 |
343 | HGA | 0.8612 |
344 | URS | 0.8610 |
345 | AHB | 0.8603 |
346 | TIH | 0.8602 |
347 | DE2 | 0.8601 |
348 | 11C | 0.8593 |
349 | PBA | 0.8592 |
350 | Q07 | 0.8581 |
351 | RB0 | 0.8581 |
352 | DHM | 0.8569 |
353 | MAH | 0.8569 |
354 | MZT | 0.8554 |
355 | M3H | 0.8553 |
356 | 4HP | 0.8553 |
357 | 2BG | 0.8538 |
This union binding pocket(no: 1) in the query (biounit: 4pgk.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 3MG9 | GHP 3MY 3FG GHP GHP OMY 3FG | 3.68852 |
2 | 6LM1 | D10 | 5.32787 |