Receptor
PDB id Resolution Class Description Source Keywords
5f6d 1.55 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF UBC9 (K48A/K49A/E54A) COMPLEXED WITH FR HOMO SAPIENS UBC9 FRAGMENT DRUG DESIGN SUMOYLATION LIGASE-LIGASE INHIBCOMPLEX
Ref.: INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO ENZYME UBC9. ANGEW.CHEM.INT.ED.ENGL. V. 55 5703 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5VJ A:201;
 Valid;
 none;
 submit data
231.27 C12 H9 N O2 S c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F6U 1.55 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF UBC9 (K48A/K49A/E54A) COMPLEXED WITH FR (JSS190B146) HOMO SAPIENS UBC9 SUMOYLATION DRUG DISCOVERY LIGASE-LIGASE INHIBITOR C
Ref.: INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO ENZYME UBC9. ANGEW.CHEM.INT.ED.ENGL. V. 55 5703 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5VJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5VJ 1 1
2 LSA 0.434783 0.796296
Similar Ligands (3D)
Ligand no: 1; Ligand: 5VJ; Similar ligands found: 453
No: Ligand Similarity coefficient
1 LDR 0.9670
2 9AP 0.9654
3 582 0.9479
4 9X5 0.9478
5 6BL 0.9441
6 X8D 0.9419
7 DNA 0.9405
8 5PX 0.9392
9 2J9 0.9381
10 PEY 0.9371
11 61O 0.9369
12 MOK 0.9361
13 30G 0.9359
14 PX7 0.9353
15 5VL 0.9313
16 SQP 0.9295
17 49N 0.9292
18 KYA 0.9284
19 H05 0.9267
20 DRG 0.9254
21 H5B 0.9253
22 64C 0.9250
23 7FF 0.9235
24 8MO 0.9235
25 Z5P 0.9232
26 JR2 0.9229
27 THA 0.9209
28 4KL 0.9209
29 BA5 0.9208
30 28N 0.9204
31 Q71 0.9200
32 AA 0.9196
33 QQQ 0.9195
34 3J8 0.9189
35 BPU 0.9187
36 60Q 0.9176
37 MT8 0.9166
38 9OF 0.9165
39 7M6 0.9162
40 FLV 0.9153
41 226 0.9153
42 8XQ 0.9153
43 PJW 0.9148
44 49O 0.9146
45 LT8 0.9140
46 XM5 0.9136
47 HNQ 0.9135
48 Q7A 0.9128
49 3MG 0.9127
50 2D3 0.9126
51 1Z8 0.9118
52 CKA 0.9114
53 CH9 0.9113
54 FBG 0.9111
55 SYA 0.9111
56 F69 0.9110
57 VK3 0.9107
58 3E2 0.9104
59 7ZE 0.9104
60 ANF 0.9102
61 20J 0.9101
62 TQU 0.9098
63 774 0.9096
64 DNC 0.9096
65 3TJ 0.9096
66 RXA 0.9093
67 5WY 0.9087
68 2ZQ 0.9080
69 67X 0.9080
70 VYM 0.9072
71 AVR 0.9065
72 7I2 0.9062
73 QPR 0.9058
74 TVP 0.9057
75 NQ 0.9056
76 BK9 0.9048
77 NTZ 0.9048
78 Q77 0.9046
79 AP4 0.9046
80 537 0.9044
81 HLD 0.9044
82 9UG 0.9042
83 6XI 0.9038
84 K3Q 0.9037
85 BZJ 0.9036
86 NID 0.9035
87 2LY 0.9034
88 GHM 0.9033
89 R6T 0.9032
90 B5D 0.9031
91 XQK 0.9022
92 54X 0.9021
93 0GZ 0.9017
94 XFE 0.9011
95 M5N 0.9004
96 DPT 0.9003
97 GNV 0.9001
98 TIY 0.8999
99 I6G 0.8998
100 9UL 0.8995
101 GM7 0.8994
102 OSB 0.8993
103 6R8 0.8993
104 ZYR 0.8992
105 4MU 0.8991
106 1WC 0.8991
107 C2Y 0.8983
108 5OF 0.8983
109 JTA 0.8981
110 GJS 0.8980
111 3C1 0.8978
112 K3Y 0.8977
113 TOF 0.8974
114 5NS 0.8972
115 3C2 0.8967
116 878 0.8966
117 G12 0.8963
118 ZZ8 0.8963
119 CLZ 0.8960
120 1HN 0.8960
121 1X7 0.8959
122 7ME 0.8958
123 4NO 0.8955
124 BDP 0.8947
125 2JK 0.8945
126 344 0.8943
127 0GY 0.8937
128 4ME 0.8936
129 0N7 0.8936
130 LI6 0.8935
131 EYA 0.8934
132 GJP 0.8933
133 HQD 0.8933
134 S2T 0.8930
135 W8G 0.8928
136 QMS 0.8927
137 NLA 0.8927
138 II4 0.8925
139 8VE 0.8920
140 692 0.8920
141 Q24 0.8918
142 QX4 0.8918
143 J9Q 0.8916
144 DNF 0.8915
145 37T 0.8914
146 4V6 0.8914
147 TNF 0.8912
148 92P 0.8912
149 M5H 0.8911
150 GZ8 0.8909
151 AIN 0.8909
152 INE 0.8909
153 DK1 0.8908
154 SR4 0.8908
155 6VD 0.8906
156 FDR 0.8904
157 IQZ 0.8904
158 8WZ 0.8903
159 ST1 0.8902
160 YQA 0.8902
161 9KT 0.8900
162 QAS 0.8898
163 SXS 0.8897
164 4AN 0.8896
165 2FQ 0.8893
166 BGC 0.8889
167 64E 0.8886
168 GCU 0.8885
169 96R 0.8885
170 TRP 0.8884
171 LZ2 0.8884
172 0F9 0.8883
173 DQU 0.8881
174 97T 0.8880
175 TT4 0.8879
176 M1Q 0.8876
177 2GQ 0.8875
178 4RU 0.8875
179 KIF 0.8874
180 XHP 0.8874
181 QAT 0.8873
182 EY7 0.8872
183 1A7 0.8872
184 GIM 0.8871
185 9FL 0.8871
186 MUA 0.8867
187 RB2 0.8866
188 0FK 0.8866
189 8NX 0.8866
190 GSY 0.8864
191 4TU 0.8862
192 AZ9 0.8861
193 UAN 0.8860
194 PDC 0.8858
195 AQO 0.8855
196 NQM 0.8851
197 B62 0.8850
198 39O 0.8850
199 X0W 0.8849
200 B56 0.8849
201 IOS 0.8846
202 5V7 0.8846
203 MXX 0.8845
204 52C 0.8845
205 FE DB1 0.8843
206 3Y7 0.8843
207 0XT 0.8843
208 8HC 0.8843
209 ROI 0.8842
210 MUR 0.8841
211 F2W 0.8841
212 OTW 0.8841
213 ZO9 0.8839
214 1QP 0.8837
215 J01 0.8835
216 7VS 0.8833
217 DX3 0.8833
218 15N 0.8833
219 1X8 0.8832
220 HTP 0.8831
221 44V 0.8828
222 6ME 0.8827
223 HBO 0.8826
224 HLZ 0.8824
225 MNX 0.8824
226 44W 0.8818
227 AEZ 0.8818
228 2KA 0.8816
229 8G6 0.8815
230 DBJ 0.8813
231 F6P 0.8813
232 JP2 0.8811
233 B60 0.8811
234 GNJ 0.8810
235 T28 0.8810
236 F12 0.8809
237 MM2 0.8809
238 4HC 0.8809
239 E1K 0.8808
240 0FO 0.8808
241 2AK 0.8807
242 L07 0.8807
243 7WR 0.8807
244 PE0 0.8806
245 AJ2 0.8803
246 APZ 0.8803
247 MAQ 0.8803
248 LL1 0.8803
249 GCB 0.8802
250 ONR 0.8801
251 A1Y 0.8800
252 QZ8 0.8798
253 GLC 0.8797
254 TWO 0.8796
255 PYQ 0.8796
256 MM1 0.8795
257 P83 0.8795
258 0JD 0.8795
259 1IT 0.8795
260 AKH 0.8793
261 HA5 0.8793
262 EJZ 0.8793
263 NAG 0.8792
264 BIK 0.8791
265 URC 0.8790
266 TNL 0.8789
267 GO0 0.8789
268 BPY 0.8788
269 DPZ 0.8788
270 X11 0.8788
271 GI3 0.8787
272 MVN 0.8786
273 ZME 0.8785
274 MEW 0.8784
275 CSN 0.8783
276 CFF 0.8783
277 209 0.8782
278 JG8 0.8782
279 ARP 0.8781
280 D07 0.8779
281 OTD 0.8779
282 7B3 0.8779
283 25O 0.8778
284 96U 0.8778
285 J9W 0.8777
286 M6N 0.8777
287 JKZ 0.8774
288 EA1 0.8774
289 VM1 0.8772
290 5NE 0.8770
291 6QF 0.8768
292 EVA 0.8767
293 M5K 0.8767
294 M1H 0.8767
295 NGO 0.8766
296 39U 0.8765
297 PRZ 0.8765
298 APS 0.8763
299 Q6T 0.8758
300 M3Q 0.8757
301 WUB 0.8753
302 06B 0.8752
303 42C 0.8751
304 68A 0.8747
305 ICO 0.8745
306 IBM 0.8745
307 NVU 0.8744
308 NDG 0.8743
309 CKX 0.8742
310 E1T 0.8741
311 QBK 0.8741
312 DRL 0.8740
313 CK2 0.8739
314 9CA 0.8733
315 12B 0.8733
316 OAI 0.8732
317 M0Q 0.8729
318 O2A 0.8728
319 ANC 0.8728
320 KIB 0.8726
321 3A9 0.8724
322 UFO 0.8723
323 PD2 0.8722
324 7NI 0.8721
325 X09 0.8721
326 8S0 0.8718
327 OA3 0.8717
328 SYR 0.8715
329 M0W 0.8715
330 GDE 0.8715
331 WOE 0.8713
332 4VS 0.8713
333 GAL 0.8712
334 AZ8 0.8712
335 Z21 0.8711
336 M2K 0.8711
337 2ZM 0.8710
338 TXW 0.8709
339 GNM 0.8708
340 G1P 0.8708
341 H33 0.8707
342 KLK 0.8707
343 7MX 0.8704
344 GO1 0.8704
345 1F1 0.8704
346 W29 0.8703
347 27B 0.8702
348 AY4 0.8700
349 MVL 0.8700
350 8GK 0.8699
351 9ZE 0.8698
352 6NI 0.8698
353 C9E 0.8697
354 SLS 0.8696
355 M4E 0.8695
356 5RN 0.8694
357 K2P 0.8692
358 6DP 0.8692
359 BEA 0.8691
360 3NY 0.8690
361 JY4 0.8688
362 PHH 0.8686
363 PQK 0.8683
364 N8Y 0.8681
365 KDO 0.8679
366 2K8 0.8678
367 6NT 0.8676
368 DXK 0.8674
369 AMR 0.8674
370 S7B 0.8670
371 EWG 0.8665
372 GTR 0.8665
373 18N 0.8661
374 0HN 0.8661
375 8TX 0.8659
376 8WO 0.8658
377 61M 0.8657
378 AJY 0.8657
379 GV9 0.8654
380 FOT 0.8653
381 5QX 0.8653
382 3IT 0.8646
383 N0Z 0.8644
384 PH2 0.8638
385 HHR 0.8638
386 9FE 0.8636
387 GTC 0.8633
388 A5H 0.8632
389 0HO 0.8631
390 V1T 0.8631
391 KGK 0.8630
392 XAZ 0.8627
393 TTL 0.8627
394 4Z4 0.8625
395 DTR 0.8624
396 75K 0.8623
397 GVG 0.8622
398 UNC 0.8619
399 FXH 0.8616
400 1VK 0.8614
401 K44 0.8614
402 FID 0.8613
403 1AL 0.8613
404 L7T 0.8612
405 2O6 0.8607
406 7CT 0.8605
407 CTS 0.8605
408 M6Z 0.8604
409 RD4 0.8604
410 QNA 0.8603
411 K66 0.8602
412 N2I 0.8601
413 CB1 0.8600
414 ABI 0.8599
415 IJZ 0.8597
416 PHT 0.8595
417 BGU 0.8592
418 KJY 0.8592
419 8W9 0.8592
420 B55 0.8589
421 TCR 0.8585
422 SKA 0.8584
423 N2Z 0.8583
424 AN3 0.8582
425 HKD 0.8582
426 VNL 0.8581
427 TEP 0.8580
428 SKM 0.8579
429 JAW 0.8579
430 LFQ 0.8574
431 NTM 0.8574
432 12Q 0.8573
433 9MG 0.8573
434 KFH 0.8569
435 9R5 0.8566
436 6KT 0.8561
437 SRO 0.8559
438 DX1 0.8557
439 MS9 0.8557
440 FLC 0.8552
441 5RO 0.8549
442 495 0.8549
443 HHS 0.8548
444 W81 0.8546
445 8XL 0.8544
446 0W8 0.8542
447 C2U 0.8538
448 H70 0.8536
449 MBG 0.8526
450 SQ4 0.8517
451 5NI 0.8515
452 BSP 0.8511
453 K32 0.8503
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F6U; Ligand: 5VK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5f6u.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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