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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 | 3WL7 | - | P2D | C5 H8 O2 | CC(=O)CC(=.... |
2 | 3WWC | - | BUA | C4 H8 O2 | CCCC(=O)O |
3 | 3WL8 | - | OCA | C8 H16 O2 | CCCCCCCC(=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 3WL7 | - | P2D | C5 H8 O2 | CC(=O)CC(=.... |
2 | 3WWC | - | BUA | C4 H8 O2 | CCCC(=O)O |
3 | 3WL8 | - | OCA | C8 H16 O2 | CCCCCCCC(=.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BUA | 1 | 1 |
2 | LEA | 0.631579 | 0.823529 |
3 | PPI | 0.5625 | 0.785714 |
4 | SIN | 0.5625 | 0.611111 |
5 | 69O | 0.55 | 0.684211 |
6 | 6NA | 0.545455 | 0.736842 |
7 | SHV | 0.521739 | 0.7 |
8 | OCA | 0.5 | 0.666667 |
9 | SHF | 0.5 | 0.722222 |
10 | EW8 | 0.48 | 0.666667 |
11 | MYR | 0.48 | 0.666667 |
12 | DCR | 0.48 | 0.666667 |
13 | KNA | 0.48 | 0.666667 |
14 | DAO | 0.48 | 0.666667 |
15 | 11A | 0.48 | 0.666667 |
16 | F15 | 0.48 | 0.666667 |
17 | DKA | 0.48 | 0.666667 |
18 | X90 | 0.48 | 0.666667 |
19 | STE | 0.48 | 0.666667 |
20 | TDA | 0.48 | 0.666667 |
21 | F23 | 0.48 | 0.666667 |
22 | PLM | 0.48 | 0.666667 |
23 | 4MV | 0.454545 | 0.764706 |
24 | A8C | 0.454545 | 0.65 |
25 | SSN | 0.409091 | 0.6875 |
26 | AAE | 0.4 | 0.611111 |
27 | 2KT | 0.4 | 0.611111 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SAR | 1.0000 |
2 | EGD | 1.0000 |
3 | BUB | 1.0000 |
4 | BUQ | 1.0000 |
5 | BMD | 1.0000 |
6 | BU4 | 1.0000 |
7 | BAL | 1.0000 |
8 | MTG | 1.0000 |
9 | AOA | 0.9995 |
10 | 3OH | 0.9985 |
11 | SLP | 0.9983 |
12 | ITU | 0.9883 |
13 | MSF | 0.9820 |
14 | DSS | 0.9803 |
15 | BXO | 0.9795 |
16 | ISU | 0.9772 |
17 | 3BB | 0.9756 |
18 | R3W | 0.9745 |
19 | MTD | 0.9743 |
20 | GLY | 0.9721 |
21 | MLI | 0.9697 |
22 | GLV | 0.9677 |
23 | FAH | 0.9672 |
24 | ETX | 0.9666 |
25 | ABU | 0.9663 |
26 | 3CL | 0.9660 |
27 | BXA | 0.9649 |
28 | PUT | 0.9644 |
29 | GOA | 0.9635 |
30 | NMU | 0.9629 |
31 | 2EZ | 0.9622 |
32 | MZ0 | 0.9614 |
33 | XAP | 0.9610 |
34 | HVQ | 0.9605 |
35 | SMB | 0.9605 |
36 | OXL | 0.9604 |
37 | DMG | 0.9599 |
38 | 03W | 0.9597 |
39 | 3PY | 0.9597 |
40 | MLA | 0.9591 |
41 | 2OP | 0.9591 |
42 | ALA | 0.9587 |
43 | 1BP | 0.9586 |
44 | 3HL | 0.9584 |
45 | PYR | 0.9583 |
46 | HUI | 0.9582 |
47 | DE2 | 0.9580 |
48 | OXM | 0.9578 |
49 | HBR | 0.9578 |
50 | F3V | 0.9575 |
51 | NAK | 0.9573 |
52 | GOL | 0.9573 |
53 | FJO | 0.9571 |
54 | NIE | 0.9571 |
55 | C2N | 0.9563 |
56 | 3HR | 0.9558 |
57 | 4HA | 0.9557 |
58 | DSN | 0.9556 |
59 | PE9 | 0.9556 |
60 | DAL | 0.9554 |
61 | CYS | 0.9551 |
62 | AKR | 0.9550 |
63 | PXO | 0.9548 |
64 | BVC | 0.9546 |
65 | MLM | 0.9541 |
66 | OXD | 0.9540 |
67 | DGY | 0.9539 |
68 | DCY | 0.9538 |
69 | BVG | 0.9536 |
70 | KG7 | 0.9534 |
71 | ATO | 0.9532 |
72 | BUO | 0.9532 |
73 | J3K | 0.9530 |
74 | IVA | 0.9530 |
75 | FW5 | 0.9529 |
76 | LAC | 0.9529 |
77 | PRI | 0.9527 |
78 | HV2 | 0.9526 |
79 | HVB | 0.9525 |
80 | PYM | 0.9523 |
81 | P2D | 0.9523 |
82 | HIU | 0.9520 |
83 | 9A4 | 0.9513 |
84 | A3B | 0.9501 |
85 | HBS | 0.9501 |
86 | SER | 0.9499 |
87 | ALQ | 0.9497 |
88 | 61G | 0.9495 |
89 | DXX | 0.9494 |
90 | NVI | 0.9494 |
91 | MGX | 0.9493 |
92 | THR | 0.9487 |
93 | ABA | 0.9486 |
94 | HGY | 0.9484 |
95 | 2RA | 0.9479 |
96 | HAE | 0.9478 |
97 | DBB | 0.9477 |
98 | AGU | 0.9476 |
99 | 39J | 0.9474 |
100 | 3SS | 0.9472 |
101 | F50 | 0.9469 |
102 | NHY | 0.9462 |
103 | ETM | 0.9446 |
104 | C5J | 0.9437 |
105 | 2A3 | 0.9429 |
106 | CRD | 0.9420 |
107 | 1SP | 0.9418 |
108 | 8X3 | 0.9416 |
109 | NIS | 0.9413 |
110 | NBN | 0.9394 |
111 | 2A1 | 0.9386 |
112 | TAU | 0.9384 |
113 | 13D | 0.9383 |
114 | 1CB | 0.9383 |
115 | 9A7 | 0.9376 |
116 | GXV | 0.9374 |
117 | TSZ | 0.9369 |
118 | AML | 0.9368 |
119 | TF4 | 0.9362 |
120 | IPU | 0.9357 |
121 | 3MT | 0.9349 |
122 | BBU | 0.9346 |
123 | BAQ | 0.9345 |
124 | COM | 0.9345 |
125 | SGL | 0.9341 |
126 | 4MZ | 0.9339 |
127 | JZ6 | 0.9336 |
128 | ATQ | 0.9331 |
129 | 5MP | 0.9331 |
130 | 1MZ | 0.9329 |
131 | CHT | 0.9329 |
132 | XPO | 0.9328 |
133 | GBL | 0.9327 |
134 | 6SP | 0.9325 |
135 | HSM | 0.9324 |
136 | E60 | 0.9322 |
137 | 2IM | 0.9319 |
138 | 1KA | 0.9315 |
139 | 5KX | 0.9315 |
140 | 2MZ | 0.9313 |
141 | 2HE | 0.9313 |
142 | 5Y9 | 0.9311 |
143 | 23W | 0.9310 |
144 | POA | 0.9304 |
145 | 3GR | 0.9299 |
146 | AMT | 0.9297 |
147 | MMU | 0.9289 |
148 | 1AC | 0.9287 |
149 | TCV | 0.9285 |
150 | MEU | 0.9282 |
151 | CP2 | 0.9278 |
152 | 1DU | 0.9278 |
153 | LER | 0.9274 |
154 | 9SB | 0.9269 |
155 | 3TR | 0.9266 |
156 | MR3 | 0.9258 |
157 | V1L | 0.9258 |
158 | 2HA | 0.9257 |
159 | BYZ | 0.9256 |
160 | HOW | 0.9242 |
161 | NVA | 0.9241 |
162 | CEJ | 0.9239 |
163 | MRY | 0.9236 |
164 | O8Y | 0.9236 |
165 | PYZ | 0.9231 |
166 | DAB | 0.9230 |
167 | BTL | 0.9228 |
168 | ES3 | 0.9227 |
169 | KIV | 0.9224 |
170 | DTL | 0.9217 |
171 | 2AI | 0.9215 |
172 | AMC | 0.9212 |
173 | PPF | 0.9206 |
174 | BRP | 0.9192 |
175 | 9YL | 0.9191 |
176 | 0CL | 0.9190 |
177 | P7I | 0.9189 |
178 | VX | 0.9189 |
179 | AKB | 0.9187 |
180 | IPH | 0.9181 |
181 | CXL | 0.9177 |
182 | CYH | 0.9177 |
183 | 24T | 0.9173 |
184 | EFS | 0.9172 |
185 | HSE | 0.9171 |
186 | HCS | 0.9167 |
187 | MZY | 0.9160 |
188 | 7EX | 0.9157 |
189 | 1DH | 0.9157 |
190 | FPI | 0.9148 |
191 | ALO | 0.9147 |
192 | 9X7 | 0.9144 |
193 | 25T | 0.9143 |
194 | VAL | 0.9142 |
195 | D2P | 0.9142 |
196 | OHG | 0.9137 |
197 | ABN | 0.9136 |
198 | A2Q | 0.9133 |
199 | HDA | 0.9123 |
200 | PRO | 0.9122 |
201 | GXE | 0.9120 |
202 | JBN | 0.9113 |
203 | FOA | 0.9108 |
204 | SYN | 0.9105 |
205 | HYN | 0.9103 |
206 | JAB | 0.9101 |
207 | L60 | 0.9101 |
208 | HAI | 0.9096 |
209 | APY | 0.9091 |
210 | HHN | 0.9079 |
211 | MZW | 0.9078 |
212 | IHG | 0.9078 |
213 | MBN | 0.9075 |
214 | MMQ | 0.9074 |
215 | NMG | 0.9073 |
216 | 282 | 0.9070 |
217 | FUM | 0.9069 |
218 | MAE | 0.9069 |
219 | PY7 | 0.9069 |
220 | PYJ | 0.9067 |
221 | HRZ | 0.9064 |
222 | TAY | 0.9062 |
223 | 278 | 0.9061 |
224 | TZC | 0.9060 |
225 | 4AP | 0.9059 |
226 | BP9 | 0.9058 |
227 | A20 | 0.9057 |
228 | DTU | 0.9055 |
229 | XIX | 0.9054 |
230 | OSM | 0.9052 |
231 | 3AP | 0.9049 |
232 | 192 | 0.9046 |
233 | 1MR | 0.9043 |
234 | 2PC | 0.9043 |
235 | NBE | 0.9038 |
236 | 3ZS | 0.9037 |
237 | ETF | 0.9030 |
238 | 93B | 0.9030 |
239 | WOT | 0.9029 |
240 | T2C | 0.9024 |
241 | HBX | 0.9023 |
242 | HVK | 0.9022 |
243 | 2AP | 0.9022 |
244 | TP5 | 0.9021 |
245 | 280 | 0.9018 |
246 | CSS | 0.9013 |
247 | 273 | 0.9011 |
248 | 9CL | 0.9011 |
249 | CNH | 0.9009 |
250 | TFB | 0.9007 |
251 | MPD | 0.9006 |
252 | VSO | 0.9006 |
253 | LGA | 0.9004 |
254 | FCN | 0.9004 |
255 | SAT | 0.9002 |
256 | DCL | 0.9001 |
257 | MAK | 0.8995 |
258 | MB3 | 0.8992 |
259 | 8CL | 0.8989 |
260 | OPE | 0.8984 |
261 | VKC | 0.8984 |
262 | TB0 | 0.8982 |
263 | QPT | 0.8981 |
264 | PYF | 0.8979 |
265 | HSW | 0.8977 |
266 | TB6 | 0.8974 |
267 | HX2 | 0.8973 |
268 | PRS | 0.8973 |
269 | 9PO | 0.8971 |
270 | H95 | 0.8970 |
271 | ODV | 0.8968 |
272 | 4JU | 0.8967 |
273 | B24 | 0.8963 |
274 | IQ0 | 0.8961 |
275 | CP | 0.8957 |
276 | 2MH | 0.8954 |
277 | PYC | 0.8951 |
278 | TTO | 0.8947 |
279 | HLT | 0.8939 |
280 | NOE | 0.8934 |
281 | PIH | 0.8932 |
282 | BAE | 0.8932 |
283 | DTT | 0.8931 |
284 | TAN | 0.8924 |
285 | HGW | 0.8921 |
286 | S0H | 0.8919 |
287 | HSL | 0.8913 |
288 | J1Z | 0.8911 |
289 | PAE | 0.8910 |
290 | EDO | 0.8900 |
291 | BML | 0.8896 |
292 | 4CH | 0.8895 |
293 | DPR | 0.8894 |
294 | BRJ | 0.8882 |
295 | 7VD | 0.8878 |
296 | PGA | 0.8863 |
297 | C21 | 0.8856 |
298 | SMV | 0.8854 |
299 | H3M | 0.8851 |
300 | PLQ | 0.8848 |
301 | HQE | 0.8847 |
302 | HZP | 0.8842 |
303 | 51F | 0.8837 |
304 | PCT | 0.8834 |
305 | PCR | 0.8830 |
306 | 25R | 0.8827 |
307 | DA1 | 0.8826 |
308 | ASP | 0.8824 |
309 | LG4 | 0.8821 |
310 | FPN | 0.8814 |
311 | ICC | 0.8811 |
312 | ECE | 0.8804 |
313 | PXY | 0.8802 |
314 | HGQ | 0.8800 |
315 | 3BR | 0.8796 |
316 | MET | 0.8792 |
317 | 265 | 0.8788 |
318 | 40O | 0.8785 |
319 | 284 | 0.8784 |
320 | CRS | 0.8783 |
321 | ICN | 0.8781 |
322 | MMZ | 0.8775 |
323 | ORN | 0.8761 |
324 | ALF | 0.8751 |
325 | HPY | 0.8745 |
326 | OXQ | 0.8741 |
327 | 5AC | 0.8737 |
328 | PG3 | 0.8736 |
329 | EDG | 0.8733 |
330 | AXO | 0.8732 |
331 | R2B | 0.8729 |
332 | RCO | 0.8721 |
333 | 7WG | 0.8718 |
334 | URA | 0.8713 |
335 | 1AB | 0.8711 |
336 | DCE | 0.8705 |
337 | KSW | 0.8705 |
338 | DQY | 0.8705 |
339 | GAG | 0.8700 |
340 | 4HS | 0.8699 |
341 | VAH | 0.8690 |
342 | CAQ | 0.8683 |
343 | TMZ | 0.8681 |
344 | 4AX | 0.8681 |
345 | 3ZQ | 0.8681 |
346 | RSO | 0.8681 |
347 | 4JN | 0.8674 |
348 | 285 | 0.8674 |
349 | MLT | 0.8669 |
350 | 4XX | 0.8663 |
351 | 1DQ | 0.8654 |
352 | JZ5 | 0.8653 |
353 | NTN | 0.8653 |
354 | B20 | 0.8652 |
355 | 3CH | 0.8646 |
356 | B3R | 0.8646 |
357 | FMS | 0.8645 |
358 | LDU | 0.8642 |
359 | PBC | 0.8641 |
360 | LMR | 0.8640 |
361 | OAA | 0.8636 |
362 | ILE | 0.8633 |
363 | DUC | 0.8631 |
364 | BEN | 0.8629 |
365 | BAM | 0.8626 |
366 | 26D | 0.8625 |
367 | NCA | 0.8623 |
368 | BNZ | 0.8617 |
369 | HEW | 0.8611 |
370 | 8FH | 0.8609 |
371 | BVF | 0.8603 |
372 | PZA | 0.8599 |
373 | TMT | 0.8594 |
374 | 0PY | 0.8592 |
375 | PEA | 0.8580 |
376 | 4H2 | 0.8580 |
377 | AC5 | 0.8580 |
378 | LG3 | 0.8580 |
379 | HYP | 0.8578 |
380 | M3T | 0.8577 |
381 | BEW | 0.8573 |
382 | PCA | 0.8564 |
383 | LG5 | 0.8555 |
384 | CYT | 0.8549 |
385 | HBA | 0.8537 |
386 | HHQ | 0.8528 |
387 | CIG | 0.8520 |
388 | 03S | 0.8517 |
389 | 4SD | 0.8512 |
This union binding pocket(no: 1) in the query (biounit: 3wwc.bio1) has 13 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3wwc.bio1) has 13 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |