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Receptor
PDB id Resolution Class Description Source Keywords
4N14 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CDC20 AND APCIN COMPLEX HOMO SAPIENS CELL CYCLE MITOSIS SECURIN UBIQUITINATION WD40 CELL CYCCYCLE INHIBITOR COMPLEX
Ref.: SYNERGISTIC BLOCKADE OF MITOTIC EXIT BY TWO CHEMICA INHIBITORS OF THE APC/C. NATURE V. 514 646 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WR7 A:501;
Valid;
none;
Ki = 23 uM
438.654 C13 H14 Cl3 N7 O4 Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N14 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CDC20 AND APCIN COMPLEX HOMO SAPIENS CELL CYCLE MITOSIS SECURIN UBIQUITINATION WD40 CELL CYCCYCLE INHIBITOR COMPLEX
Ref.: SYNERGISTIC BLOCKADE OF MITOTIC EXIT BY TWO CHEMICA INHIBITORS OF THE APC/C. NATURE V. 514 646 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4N14 Ki = 23 uM WR7 C13 H14 Cl3 N7 O4 Cc1ncc(n1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4N14 Ki = 23 uM WR7 C13 H14 Cl3 N7 O4 Cc1ncc(n1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4N14 Ki = 23 uM WR7 C13 H14 Cl3 N7 O4 Cc1ncc(n1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WR7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WR7 1 1
2 1VQ 0.4 0.711111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N14; Ligand: WR7; Similar sites found with APoc: 444
This union binding pocket(no: 1) in the query (biounit: 4n14.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1LNX URI None
2 1IDA 0PO None
3 1XXA ARG None
4 2P3C 3TL None
5 3RE4 TO1 1.16279
6 4GCZ FMN 1.27389
7 2HFN FMN 1.30719
8 3TDV GDP 1.30719
9 5H2U 1N1 1.49813
10 2PYW ADP 1.59236
11 4QCK ASD 1.59236
12 2GYI HYA 1.59236
13 4U0I 0LI 1.59236
14 3PQB VGP 1.59236
15 4FL3 ANP 1.59236
16 4M26 SIN 1.59236
17 4M26 ZZU 1.59236
18 4NFN 2KC 1.61812
19 5MJA 7O3 1.63934
20 6GZD LCI 1.91083
21 4JD3 COA 1.91083
22 4JD3 PLM 1.91083
23 4BTK DTQ 1.91083
24 1M0W ANP 1.91083
25 5OVK NDP 1.95312
26 2WSI FAD 1.96078
27 5ZCT ANP 1.96078
28 5A5W GUO 1.97628
29 1YKD CMP 2.01005
30 3THR C2F 2.04778
31 5UJ3 CE4 2.06897
32 4WNP 3RJ 2.09059
33 5TO8 7FM 2.12766
34 5M1T C2E 2.13523
35 2Z77 NCA 2.15827
36 5WBF LAC 2.22222
37 4WQM FAD 2.2293
38 2V95 HCY 2.2293
39 4Y9J UCC 2.2293
40 5BV3 M7G 2.2293
41 1E4E ADP 2.2293
42 4TMC HBA 2.2293
43 2Z9V PXM 2.2293
44 4OAV ACP 2.2293
45 5U6C 7YS 2.2293
46 4TMC FMN 2.2293
47 3T34 GDP 2.2293
48 2Q4H AMP 2.2293
49 2HY0 306 2.2293
50 1OKE BOG 2.2293
51 5UN9 NHT 2.2293
52 5FQK 6NT 2.23048
53 4X7Q 3YR 2.24359
54 3AB4 THR 2.24719
55 2DTJ THR 2.24719
56 3A28 NAD 2.32558
57 3HAV ATP 2.34114
58 2XMY CDK 2.34899
59 1RC0 KT5 2.39234
60 5WZU 7W3 2.43902
61 2B3D FAD 2.45098
62 3KA2 2NC 2.46305
63 4NBT NAD 2.5
64 6EMU SAM 2.53807
65 2VDY HCY 2.54777
66 4YRD 3IT 2.54777
67 1FQ5 0GM 2.54777
68 1QZY TDE 2.54777
69 3HMO STU 2.54777
70 5O5Y GLC 2.54777
71 1SZ0 M6P 2.54777
72 5WNL STU 2.54777
73 2NLI LAC 2.54777
74 2NLI FMN 2.54777
75 5VN0 NAI 2.54777
76 2RG0 CBI 2.54777
77 6DVH FMN 2.54777
78 6H8P OGA 2.54777
79 1XIM XYL 2.54777
80 4BG4 ADP 2.54777
81 4CJX 9L9 2.54777
82 6B9R 2HE 2.54777
83 4IE6 UN9 2.54777
84 6AU6 GDP 2.54777
85 2RFY CBI 2.54777
86 5FWE OGA 2.54777
87 3E5A VX6 2.61194
88 1Y0G 8PP 2.6178
89 3OVR 5SP 2.63158
90 4IAE 1DX 2.6455
91 2R40 20E 2.6616
92 3L8G GMB 2.6738
93 2QZT PLM 2.7027
94 1QIN GIP 2.73224
95 6GBV FMN 2.73973
96 1C3V NDP 2.85714
97 6E08 NAP 2.86624
98 4O1P ANP 2.86624
99 4PO2 ASN ARG LEU LEU LEU THR GLY 2.86624
100 4C2C ALA VAL PRO ALA 2.86624
101 5LUN OGA 2.86624
102 3OZV FAD 2.86624
103 2ZYI STE 2.86624
104 2RL1 UD1 2.86624
105 3S6X SIA GAL BGC 2.86624
106 1OBD ATP 2.94118
107 5U9J GER 2.95858
108 5H5F SAM 2.99145
109 4OSP NAP 3.04183
110 4OSP 2V4 3.04183
111 3N3T C2E 3.06122
112 4IEN COA 3.06748
113 3KCC CMP 3.07692
114 1SR7 MOF 3.0888
115 4K6B GLU 3.10559
116 1UHK CZN 3.14136
117 5YSQ INS 3.14685
118 3SI2 PBD 3.18471
119 6F6E PLM 3.18471
120 6F6J CUW 3.18471
121 6F6J SIN 3.18471
122 4JB1 FAD 3.18471
123 4CZG QH3 3.18471
124 4XQM MAN 3.19149
125 1HG4 LPP 3.22581
126 4U0W 16G 3.25203
127 3G5K BB2 3.27869
128 1DEK DGP 3.3195
129 4G6I RS3 3.33333
130 4X9M FAD 3.34928
131 5I8T LAC 3.35196
132 2OZE AGS 3.3557
133 1F28 F89 3.367
134 6G96 ACO 3.40909
135 4EES FMN 3.47826
136 1V5F TPP 3.50318
137 1V5F FAD 3.50318
138 4GYI ADP 3.50318
139 4UHL VFV 3.50318
140 3G6K FAD 3.50318
141 3G6K POP 3.50318
142 1OLM VTQ 3.50318
143 3V8S 0HD 3.50318
144 2R5V HHH 3.50318
145 3VHE 42Q 3.50318
146 4ASE AV9 3.50318
147 3OA2 NAD 3.50318
148 2B4R NAD 3.50318
149 1X8J A3P 3.50318
150 6BKA FMN 3.50318
151 1KIJ NOV 3.50318
152 3WCS MAN NAG GAL 3.54331
153 2WCJ M21 3.5461
154 5K21 6QF 3.5461
155 4YMZ 13P 3.58566
156 3MMH SME 3.59281
157 5VM6 9EG 3.64964
158 5THQ NDP 3.67647
159 5HV0 AKG 3.68664
160 4C0C WVH 3.82166
161 1F0X FAD 3.82166
162 1KBI FMN 3.82166
163 1KBI PYR 3.82166
164 3KAL ADP 3.82166
165 4PZ6 GMP 3.82166
166 6FUL E7Z 3.82166
167 3EPO MP5 3.82166
168 3AMN CBK 3.82166
169 3AMN CBI 3.82166
170 5DH3 5BS 3.82166
171 3BEO UD1 3.82166
172 5EW0 3C7 3.84615
173 5HA0 LTD 3.84615
174 2ZAT NAP 3.84615
175 4RYV ZEA 3.87097
176 2PZ8 APC 3.87324
177 2Z6C FMN 3.87597
178 1USF NAP 3.93258
179 1USF FMN 3.93258
180 4OMJ 2TX 3.95683
181 2ZV2 609 4.02685
182 5GP0 GPP 4.02685
183 3GGU 017 4.0404
184 3NUG NAD 4.04858
185 2YG2 S1P 4.06977
186 4B9K TG0 4.12371
187 4W9H 3JF 4.12371
188 5NVX 4YY 4.12371
189 4W9F 3JU 4.12371
190 4AG8 AXI 4.14013
191 2ZPA ACO 4.14013
192 2OAZ I96 4.14013
193 5O3N 4LU 4.14013
194 2GJ3 FAD 4.16667
195 1DTP APU 4.21053
196 5DEP UD1 4.26357
197 2Q2V NAD 4.31373
198 3BL7 DD1 4.31894
199 4DOO DAO 4.39024
200 4XF6 LIP 4.3956
201 4XF6 INS 4.3956
202 4XF6 ADP 4.3956
203 1S7N COA 4.3956
204 3D04 SAK 4.40252
205 6GWR FEW 4.44444
206 3MHA Z69 4.4586
207 4GU5 FAD 4.4586
208 5FP3 3JI 4.4586
209 3NYC IAR 4.4586
210 3NYC FAD 4.4586
211 1Q2E MGL SGC GLC GLC 4.4586
212 1ZHX HC3 4.4586
213 3B99 U51 4.4586
214 6FV4 16G 4.4586
215 2B9W FAD 4.48113
216 3EKK GS2 4.56026
217 1N9L FMN 4.58716
218 1SG4 CO8 4.61538
219 3CM2 X23 4.61538
220 1VLH PNS 4.62428
221 1C5C TK4 4.65116
222 3T50 FMN 4.6875
223 4WUJ FMN 4.7619
224 5HQ0 LZ9 4.7619
225 1F9A ATP 4.7619
226 4NKW PLO 4.77707
227 3D91 REM 4.77707
228 1EWF PC1 4.77707
229 4J56 FAD 4.77707
230 3HQ9 OXL 4.77707
231 3BNK FMN 4.77707
232 1PFK ADP 4.77707
233 3BJC WAN 4.77707
234 1GA8 UPF 4.82315
235 1GA8 DEL 4.82315
236 2ZSC BTN 4.96454
237 4Y8D 49J 5
238 5CJF 520 5.01792
239 1IGJ DGX 5.02283
240 4YHO 4CC 5.02283
241 1MH5 HAL 5.02283
242 1MJJ HAL 5.02283
243 2QX0 APC 5.03145
244 2DDQ HRB 5.04587
245 6C8X BVR 5.05051
246 3CRZ NAP 5.05837
247 3CRZ FAD 5.05837
248 4OCX MT1 5.09259
249 3OFK SAH 5.09259
250 5BVE 4VG 5.09554
251 2GJN NIS 5.09554
252 2GJN FMN 5.09554
253 1MI3 NAD 5.09554
254 5EOB 5QQ 5.09554
255 4YGF AZM 5.12821
256 6AR9 3L4 5.14706
257 4XDA ADP 5.17799
258 4WQ2 3SU 5.20231
259 1NX0 ALA LYS ALA ILE ALA 5.20231
260 4REI 3MV 5.29801
261 5J75 6GQ 5.30303
262 1PZO CBT 5.32319
263 2JIG PD2 5.35714
264 154L NAG NAG NAG 5.40541
265 4Q4K FMN 5.41401
266 4J36 FAD 5.41401
267 1XKD NAP 5.41401
268 4NM5 ADP 5.41401
269 3W9Z FMN 5.41401
270 3ACC 5GP 5.52486
271 3FUU ADN 5.53506
272 2E27 AB0 5.55556
273 6CHP F0Y 5.59006
274 4C0R GDS 5.64516
275 4MNS 2AX 5.66038
276 4N7C AEF 5.68182
277 4R38 RBF 5.71429
278 2HGS ADP 5.73248
279 1PN0 IPH 5.73248
280 1PN0 FAD 5.73248
281 2Y3S TIR 5.73248
282 1RYI FAD 5.73248
283 2H8Z 8CM 5.73248
284 2H8Z FMN 5.73248
285 1DRY AKG 5.73248
286 1DRY AAG 5.73248
287 1RYI GOA 5.73248
288 3WBG 2AN 5.73248
289 5KO1 6UY 6.00707
290 5MBC FMN 6.05096
291 3TY5 ATP 6.05096
292 5FJN FAD 6.14035
293 5FJN BE2 6.14035
294 5YW5 ADE 6.14525
295 2GJ5 VD3 6.17284
296 3R5Z F42 6.2069
297 3SAO NKN 6.25
298 2C94 TSF 6.25
299 2IUW AKG 6.30252
300 3WYJ H78 6.32411
301 5CUQ NSC 6.36704
302 2XN3 ID8 6.36943
303 2XN5 FUN 6.36943
304 2QPU QPS 6.36943
305 2QPU QPU 6.36943
306 4U03 TLL 6.36943
307 2V92 AMP 6.36943
308 2V92 ATP 6.36943
309 6GBX S77 6.36943
310 3DLS ADP 6.36943
311 5UWA 8ND 6.40394
312 4RI1 ACO 6.45161
313 3IS2 FAD 6.49351
314 4HMX FMN 6.51163
315 1VM6 NAD 6.57895
316 2XEM SSV 6.66667
317 3D72 FAD 6.71141
318 3RGA LSB 6.71378
319 6GG9 FMN 6.79012
320 2PR5 FMN 6.81818
321 3NW7 LGV 6.84039
322 2I6U NVA 6.84039
323 1OGX EQU 6.87023
324 4WW7 AMP 6.89655
325 3BW2 FMN 7.00637
326 5TA6 79D 7.00637
327 5DBX ANP 7.00637
328 5KBZ 3B2 7.00637
329 2H7C SIA 7.00637
330 3RI1 3RH 7.02875
331 1BC5 SAH 7.0632
332 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
333 5VXC COA 7.07692
334 3VPH OXM 7.09677
335 5N2F 8HW 7.25806
336 4OLT GCS GCS GCS GCS GCS GCS 7.25806
337 3GGF GVD 7.30897
338 2F57 23D 7.32484
339 1JQI CAA 7.32484
340 3VSV XYP 7.32484
341 2FPU HSO 7.38636
342 4BI7 PGA 7.393
343 5Y6Q MCN 7.40741
344 3PE2 E1B 7.4184
345 5I0U DCY 7.5
346 3E2M E2M 7.56757
347 5Y86 HRM 7.64331
348 5XQW 8EU 7.8341
349 3ANP DCC 7.84314
350 2OFV 242 7.94224
351 4KGD FAD 7.96178
352 4KGD TDP 7.96178
353 5AHS COA 7.96178
354 5OGX FAD 7.96178
355 1QFT HSM 8
356 1GAR U89 8.01887
357 2BYC FMN 8.0292
358 4Q5H ANP 8.04598
359 4TWL ASC 8.13008
360 1P19 IMP 8.1448
361 5W8E SXZ 8.1448
362 5W8E ADE 8.1448
363 4ZSI GLP 8.18713
364 4ZSI 4R1 8.18713
365 5MRH Q9Z 8.28025
366 5G5G FAD 8.28025
367 5ZTN CUR 8.28025
368 1EJB INJ 8.33333
369 4RHY 3QG 8.45771
370 1BB6 UMG 8.52713
371 5A3T MMK 8.59873
372 1ODM ASV 8.59873
373 2OVD DAO 8.79121
374 1EK6 NAI 8.9172
375 1JGL EST 8.9172
376 1EK6 UPG 8.9172
377 4FG8 ATP 8.9172
378 1SQF SAM 8.9172
379 1FK8 NAD 8.94942
380 5V2L ATP 8.98204
381 2KCE D16 9.09091
382 2Z6D FMN 9.23077
383 3P7N FMN 9.30233
384 5KWY C3S 9.31174
385 1AL8 DHP 9.47075
386 1AL8 FMN 9.47075
387 1CM8 ANP 9.55414
388 1UA4 GLC 9.55414
389 1UA4 BGC 9.55414
390 6C90 ADP 9.61539
391 6CEN ACE GLY VAL NLE ARG ILE NH2 9.64912
392 2BYS LOB 9.69163
393 1X0P FAD 9.79021
394 1Y9Q MED 9.89583
395 2NNQ T4B 9.92366
396 5EYW PGA 10.0402
397 3AFH GSU 10.1911
398 2YW2 ATP 10.5096
399 3H7J PPY 10.6996
400 5FII PHE 10.7843
401 1TMO 2MD 10.828
402 1G63 FMN 11.0497
403 2ART LPA AMP 11.0687
404 5H5J FAD 11.3402
405 5VJN ADE 11.7647
406 2OBF SAH 11.7647
407 2OBF F83 11.7647
408 2PZI AXX 11.7834
409 4HIA FMN 11.9318
410 2QQ0 ANP 11.9565
411 2QQ0 THM 11.9565
412 4JLS 3ZE 12.5
413 4BKS X6C 12.5
414 3MTX PGT 12.5828
415 1V7Z CRN 12.6923
416 1U7Z PMT 12.8319
417 4CL6 7SB 12.8655
418 1YZN GNP 12.973
419 5SVV FMN 13.1387
420 5W4W 9WG 13.2931
421 4KBA 1QM 13.2931
422 5HZ9 5M8 13.3333
423 4QAC KK3 13.3641
424 1L6O SER LEU LYS LEU MET THR THR VAL 13.6842
425 5APG EEM 14.0541
426 1MID LAP 14.2857
427 3TN7 NJP 14.3969
428 1AE1 NAP 14.652
429 3ZW2 GAL FUC 14.9425
430 5DXI TRE 15.2318
431 1LSZ NDG NAG NAG NAG 15.6463
432 4M20 COA 15.748
433 4NVQ 2OD 16.1404
434 3DAK ANP 16.2069
435 6AC9 ANP 16.5605
436 2BKK ADP 16.568
437 3JRS A8S 16.8269
438 3KDJ A8S 17.3267
439 3KUD GDP 18.0723
440 5UR6 8KM 20.442
441 5C9J DAO 25.2525
442 4N9I PCG 25.7143
443 2Q8E OGA 31.25
444 5WXK TYD 41.4286
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