Receptor
PDB id Resolution Class Description Source Keywords
5ci9 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN TOB IN COMPLEX WITH INHIBITOR FRA HOMO SAPIENS TOB/BTG FAMILY TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF THE TOB-CNOT7 IN BY A FRAGMENT SCREENING APPROACH PROTEIN CELL V. 6 924 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
549 A:401;
A:402;
 Valid;
Valid;
 none;
none;
 submit data
204.225 C11 H12 N2 O2 CC(C)...
NA A:403;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CI9 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN TOB IN COMPLEX WITH INHIBITOR FRA HOMO SAPIENS TOB/BTG FAMILY TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF THE TOB-CNOT7 IN BY A FRAGMENT SCREENING APPROACH PROTEIN CELL V. 6 924 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5CI9 - 549 C11 H12 N2 O2 CC(C)n1cnc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5CI9 - 549 C11 H12 N2 O2 CC(C)n1cnc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5CI9 - 549 C11 H12 N2 O2 CC(C)n1cnc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 549; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 549 1 1
2 Q8G 0.40625 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: 549; Similar ligands found: 592
No: Ligand Similarity coefficient
1 JBZ 0.9344
2 MS0 0.9326
3 GNY 0.9324
4 4BY 0.9320
5 PTB 0.9312
6 3ZB 0.9300
7 HHS 0.9283
8 78Y 0.9252
9 3QV 0.9240
10 6FB 0.9236
11 UNJ 0.9230
12 GNV 0.9222
13 YE6 0.9220
14 J6W 0.9218
15 4TU 0.9217
16 2J1 0.9217
17 2K8 0.9213
18 4BL 0.9210
19 IQ5 0.9190
20 QIV 0.9190
21 9R5 0.9186
22 NAG 0.9186
23 GF4 0.9186
24 3VQ 0.9182
25 PH2 0.9174
26 0LO 0.9171
27 EV2 0.9169
28 K4V 0.9167
29 2D2 0.9166
30 8NX 0.9163
31 ARP 0.9163
32 3R4 0.9156
33 344 0.9155
34 RNO 0.9150
35 APS 0.9149
36 5GV 0.9140
37 SNO 0.9135
38 LEL 0.9134
39 HNT 0.9133
40 3XR 0.9130
41 J1K 0.9129
42 12T 0.9126
43 RYV 0.9122
44 TCR 0.9113
45 I2E 0.9112
46 A7H 0.9106
47 N91 0.9104
48 0NX 0.9095
49 4FF 0.9094
50 N2M 0.9091
51 0FR 0.9091
52 GDL 0.9090
53 3VX 0.9088
54 D3G 0.9085
55 S60 0.9085
56 6KT 0.9083
57 8WO 0.9082
58 K3D 0.9081
59 94W 0.9080
60 363 0.9071
61 14W 0.9069
62 A6W 0.9068
63 GHM 0.9057
64 BGU 0.9057
65 SG2 0.9056
66 D2G 0.9051
67 FCD 0.9049
68 8NB 0.9049
69 VGS 0.9044
70 GNJ 0.9040
71 7O4 0.9040
72 G14 0.9039
73 NDG 0.9038
74 68A 0.9038
75 HRM 0.9034
76 5TZ 0.9033
77 P9E 0.9032
78 ZEC 0.9031
79 CNI 0.9029
80 JTA 0.9017
81 49P 0.9014
82 428 0.9014
83 EUE 0.9013
84 CWJ 0.9012
85 V1T 0.9011
86 5TY 0.9011
87 EE8 0.9008
88 4I8 0.9007
89 PRL 0.9006
90 4MB 0.9006
91 VFM 0.9002
92 FDR 0.8996
93 2KA 0.8996
94 MMJ 0.8993
95 S0E 0.8991
96 AES 0.8990
97 795 0.8989
98 ZSP 0.8989
99 EZL 0.8987
100 I3E 0.8987
101 EWG 0.8983
102 N4E 0.8981
103 X6W 0.8980
104 AJ1 0.8979
105 PQ0 0.8978
106 L1T 0.8977
107 HHR 0.8976
108 H4B 0.8974
109 2O8 0.8973
110 ZZA 0.8973
111 RA7 0.8965
112 N0Z 0.8961
113 4NP 0.8960
114 JP2 0.8959
115 15E 0.8955
116 4AU 0.8950
117 YZ9 0.8949
118 Y3L 0.8949
119 NK5 0.8948
120 J38 0.8948
121 PNP 0.8948
122 ST3 0.8948
123 1ZC 0.8947
124 8CC 0.8947
125 NDD 0.8946
126 3AE 0.8946
127 X0U 0.8941
128 LR8 0.8940
129 MQN 0.8940
130 JA5 0.8939
131 5LA 0.8938
132 A7N 0.8936
133 4UM 0.8935
134 S7S 0.8934
135 SLS 0.8932
136 36M 0.8931
137 GJP 0.8930
138 9NB 0.8929
139 ICB 0.8929
140 5GT 0.8928
141 3W6 0.8927
142 3W3 0.8927
143 60L 0.8926
144 5F8 0.8926
145 AN3 0.8925
146 Q8D 0.8924
147 QBP 0.8923
148 4RU 0.8923
149 R9Y 0.8923
150 AZM 0.8922
151 RVE 0.8921
152 U7E 0.8920
153 LR5 0.8920
154 KMY 0.8919
155 S62 0.8919
156 C8O 0.8916
157 FQX 0.8913
158 VC3 0.8912
159 HBI 0.8912
160 X0W 0.8910
161 27B 0.8910
162 SKF 0.8909
163 CX6 0.8908
164 PRF 0.8908
165 VFG 0.8908
166 NPX 0.8907
167 F4E 0.8906
168 4NZ 0.8905
169 AJG 0.8905
170 B56 0.8904
171 4JQ 0.8904
172 0FO 0.8898
173 NPS 0.8897
174 15N 0.8895
175 MZM 0.8892
176 GNM 0.8892
177 4AB 0.8891
178 BHQ 0.8891
179 DRG 0.8890
180 3VS 0.8889
181 XHP 0.8888
182 1A5 0.8887
183 MNS 0.8886
184 E7S 0.8886
185 JG8 0.8885
186 2GQ 0.8884
187 9FH 0.8883
188 7MW 0.8883
189 JCZ 0.8883
190 0W1 0.8882
191 ST2 0.8882
192 BZ2 0.8882
193 5RO 0.8880
194 XCG 0.8878
195 8HC 0.8878
196 C53 0.8878
197 P80 0.8878
198 B62 0.8877
199 H2B 0.8876
200 ESX 0.8876
201 KW8 0.8875
202 F2W 0.8874
203 E1T 0.8874
204 M4N 0.8873
205 9ZE 0.8873
206 0FK 0.8871
207 0JD 0.8869
208 492 0.8868
209 NGA 0.8867
210 DQU 0.8867
211 ODK 0.8866
212 HJ7 0.8866
213 VM1 0.8860
214 K7H 0.8859
215 6ME 0.8859
216 0TU 0.8859
217 BPY 0.8858
218 LOG 0.8857
219 1HN 0.8856
220 61M 0.8855
221 TWO 0.8854
222 HJH 0.8853
223 6E8 0.8850
224 TXW 0.8848
225 FBF 0.8845
226 0F3 0.8845
227 L22 0.8843
228 OCZ 0.8842
229 AVA 0.8842
230 LUM 0.8841
231 A29 0.8841
232 PUE 0.8840
233 LL1 0.8839
234 ZHA 0.8839
235 2UZ 0.8838
236 A98 0.8838
237 OTW 0.8838
238 6QF 0.8836
239 657 0.8835
240 7AP 0.8834
241 A5P 0.8833
242 KTW 0.8833
243 44W 0.8833
244 IWT 0.8833
245 ANC 0.8831
246 BBK 0.8831
247 XDK 0.8830
248 S7J 0.8830
249 1KP 0.8829
250 8XL 0.8827
251 N1E 0.8827
252 5F5 0.8827
253 2QC 0.8825
254 MVN 0.8824
255 3C5 0.8821
256 2FQ 0.8821
257 92O 0.8820
258 4CM 0.8819
259 4NS 0.8819
260 44V 0.8818
261 TMG 0.8816
262 3W8 0.8815
263 DJN 0.8815
264 6FG 0.8815
265 TT4 0.8813
266 GO2 0.8811
267 4V2 0.8809
268 2WU 0.8809
269 1F1 0.8808
270 ANF 0.8805
271 0UL 0.8804
272 4YO 0.8803
273 VXX 0.8802
274 EXD 0.8801
275 0HN 0.8799
276 4VY 0.8798
277 BIO 0.8798
278 N2I 0.8795
279 N8Y 0.8795
280 1OT 0.8793
281 9KZ 0.8793
282 ITE 0.8792
283 THA 0.8792
284 ESP 0.8792
285 DHC 0.8792
286 9UL 0.8791
287 AM4 0.8791
288 67X 0.8791
289 8D6 0.8790
290 JAW 0.8790
291 F02 0.8789
292 S98 0.8789
293 28A 0.8789
294 N7I 0.8788
295 6L6 0.8788
296 2ZM 0.8788
297 QX4 0.8787
298 HBO 0.8786
299 F4K 0.8786
300 8ZE 0.8784
301 V2Z 0.8783
302 5JL 0.8781
303 D1G 0.8781
304 E1K 0.8780
305 ESI 0.8778
306 H4E 0.8777
307 8W9 0.8776
308 UFO 0.8775
309 CK2 0.8775
310 DNA 0.8775
311 MS9 0.8775
312 FER 0.8774
313 DPT 0.8774
314 CIY 0.8774
315 K3Q 0.8773
316 PNZ 0.8771
317 LO1 0.8771
318 0K7 0.8770
319 WV7 0.8768
320 L5V 0.8767
321 92P 0.8766
322 FBB 0.8766
323 8MO 0.8764
324 SSC 0.8764
325 AA 0.8763
326 9LI 0.8761
327 6NT 0.8761
328 DVQ 0.8760
329 RSV 0.8760
330 FF2 0.8758
331 5OO 0.8758
332 B1J 0.8756
333 5FL 0.8753
334 OQC 0.8753
335 7VP 0.8753
336 ENO 0.8752
337 0J4 0.8750
338 AH9 0.8750
339 TGX 0.8750
340 CH9 0.8748
341 AX3 0.8747
342 BPU 0.8746
343 XAZ 0.8746
344 3NY 0.8745
345 4NB 0.8745
346 6Q3 0.8745
347 TJM 0.8744
348 0OK 0.8744
349 4FE 0.8742
350 ANN 0.8741
351 SJK 0.8739
352 0HO 0.8739
353 6NI 0.8739
354 M1Z 0.8739
355 MCO 0.8739
356 3Y7 0.8739
357 LQ2 0.8738
358 5H6 0.8738
359 RCV 0.8737
360 J9T 0.8737
361 K82 0.8737
362 SWX 0.8736
363 PQK 0.8735
364 L03 0.8734
365 Y0V 0.8734
366 R20 0.8733
367 P4L 0.8733
368 HC4 0.8732
369 A5H 0.8732
370 BVA 0.8731
371 7FU 0.8731
372 ZYQ 0.8731
373 AJY 0.8729
374 HRD 0.8729
375 MUR 0.8729
376 RYY 0.8727
377 A2G 0.8727
378 XDE 0.8726
379 30G 0.8725
380 L1O 0.8725
381 7QD 0.8725
382 H5B 0.8724
383 8WT 0.8723
384 21D 0.8723
385 7MU 0.8722
386 RD4 0.8720
387 EN1 0.8720
388 2JK 0.8718
389 MD6 0.8717
390 EFR 0.8717
391 WS7 0.8716
392 KLE 0.8716
393 6MW 0.8716
394 HQJ 0.8716
395 KTJ 0.8715
396 VGD 0.8715
397 AEH 0.8715
398 6RQ 0.8713
399 A5Q 0.8712
400 27K 0.8712
401 BA5 0.8712
402 W81 0.8710
403 HA5 0.8709
404 39Z 0.8707
405 6DH 0.8706
406 JB8 0.8706
407 ZYR 0.8704
408 KDV 0.8704
409 KYA 0.8704
410 EV3 0.8704
411 36E 0.8704
412 L14 0.8703
413 BHS 0.8703
414 5NI 0.8700
415 6SD 0.8700
416 BZE 0.8700
417 1DR 0.8700
418 N3W 0.8699
419 K2T 0.8698
420 86J 0.8697
421 IL5 0.8696
422 II4 0.8696
423 JU2 0.8692
424 F40 0.8691
425 2FX 0.8691
426 4ME 0.8691
427 75K 0.8691
428 3A9 0.8690
429 M3E 0.8688
430 F5C 0.8688
431 YE7 0.8684
432 EVF 0.8683
433 MPV 0.8682
434 1P8 0.8681
435 5VM 0.8681
436 TRP 0.8680
437 NRA 0.8680
438 3J8 0.8679
439 IAC 0.8677
440 6FZ 0.8677
441 BZJ 0.8677
442 9BF 0.8677
443 HDH 0.8676
444 JAH 0.8672
445 8V8 0.8672
446 6TZ 0.8671
447 54X 0.8670
448 2HC 0.8669
449 ES2 0.8666
450 A5K 0.8666
451 CKA 0.8666
452 7I2 0.8665
453 PFL 0.8663
454 AMR 0.8663
455 ABI 0.8663
456 F1X 0.8663
457 B55 0.8662
458 833 0.8662
459 80G 0.8662
460 LZB 0.8662
461 PMP 0.8661
462 X6P 0.8660
463 PPY 0.8660
464 8TX 0.8660
465 XQ0 0.8659
466 CLZ 0.8659
467 K25 0.8659
468 1XS 0.8657
469 8IG 0.8657
470 2HQ 0.8656
471 E79 0.8655
472 2J2 0.8655
473 7L4 0.8655
474 VFJ 0.8654
475 MUK 0.8654
476 JVD 0.8654
477 URC 0.8654
478 069 0.8652
479 36R 0.8652
480 GVY 0.8651
481 D9Z 0.8650
482 KBZ 0.8650
483 AY4 0.8650
484 BTY 0.8649
485 LP8 0.8649
486 MRW 0.8647
487 Q4G 0.8647
488 0SY 0.8646
489 AJV 0.8645
490 2HU 0.8645
491 B5D 0.8645
492 5E5 0.8644
493 QBK 0.8643
494 JDN 0.8642
495 JA8 0.8642
496 EAE 0.8642
497 MSR 0.8642
498 M4E 0.8639
499 DDU 0.8639
500 KLV 0.8638
501 1IT 0.8638
502 X11 0.8638
503 IOS 0.8638
504 1QV 0.8636
505 5JQ 0.8636
506 BIH 0.8636
507 ZRK 0.8636
508 M5H 0.8635
509 4LW 0.8635
510 2O6 0.8635
511 DXK 0.8633
512 39U 0.8632
513 7ME 0.8631
514 IOP 0.8631
515 9CA 0.8630
516 B4O 0.8629
517 6VD 0.8628
518 HX4 0.8627
519 2PV 0.8627
520 DIN 0.8627
521 OW7 0.8624
522 1A7 0.8624
523 PQS 0.8623
524 R52 0.8618
525 0F9 0.8618
526 6P3 0.8618
527 GSY 0.8617
528 TYL 0.8616
529 4JC 0.8615
530 9FL 0.8614
531 RES 0.8614
532 SYV 0.8613
533 537 0.8612
534 X48 0.8612
535 FZM 0.8609
536 ET2 0.8609
537 54E 0.8608
538 SN4 0.8607
539 CLW 0.8606
540 7FF 0.8605
541 BP7 0.8604
542 5SJ 0.8603
543 YTX 0.8603
544 TR4 0.8602
545 KJU 0.8600
546 7MX 0.8600
547 3D8 0.8600
548 PEY 0.8598
549 KP2 0.8598
550 MUA 0.8594
551 GW3 0.8594
552 MAJ 0.8594
553 S0D 0.8594
554 20J 0.8593
555 QUS 0.8592
556 ONR 0.8591
557 2PK 0.8590
558 DNQ 0.8590
559 PIQ 0.8589
560 5V7 0.8587
561 KYN 0.8586
562 XM5 0.8584
563 IS2 0.8582
564 9FE 0.8581
565 5RP 0.8580
566 JF1 0.8580
567 KT7 0.8579
568 GAE 0.8577
569 PQM 0.8577
570 LC1 0.8573
571 M78 0.8566
572 5OF 0.8564
573 DT7 0.8561
574 WSD 0.8560
575 M6Z 0.8556
576 5NE 0.8553
577 9CE 0.8551
578 P81 0.8550
579 TZF 0.8547
580 INE 0.8545
581 A7W 0.8543
582 UN3 0.8542
583 IQZ 0.8539
584 2BG 0.8529
585 XFE 0.8528
586 FMQ 0.8525
587 IV2 0.8524
588 5GU 0.8523
589 SNG 0.8518
590 M83 0.8516
591 FDB 0.8516
592 5XC 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CI9; Ligand: 549; 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: 5ci9.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CI9; Ligand: 549; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ci9.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
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