Receptor
PDB id Resolution Class Description Source Keywords
5H1V 2 Å EC: 6.3.2.- COMPLEX STRUCTURE OF TRIM24 PHD-BROMODOMAIN AND INHIBITOR 6 HOMO SAPIENS TRANSCRIPTION TRANSCRIPTION INHIBITOR TRANSCRIPTION-TRANSCRINHIBITOR COMPLEX
Ref.: THE POLAR WARHEAD OF A TRIM24 BROMODOMAIN INHIBITOR REARRANGES A WATER-MEDIATED INTERACTION NETWORK FEBS J. V. 284 1082 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7FU B:1103;
A:1103;
Valid;
Valid;
none;
none;
Kd = 34 uM
223.255 C8 H9 N5 O S c1cc2...
DMS A:1104;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
ZN B:1101;
A:1102;
A:1101;
B:1102;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7FU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7FU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7FU; Similar ligands found: 509
No: Ligand Similarity coefficient
1 JA5 0.9614
2 AJ1 0.9583
3 4I8 0.9568
4 6KT 0.9546
5 M78 0.9516
6 AJG 0.9495
7 Y3L 0.9483
8 7MW 0.9445
9 A7H 0.9437
10 RSV 0.9400
11 6SD 0.9380
12 1FE 0.9379
13 HNT 0.9375
14 PRL 0.9357
15 NDD 0.9355
16 A98 0.9345
17 P7V 0.9336
18 0UL 0.9332
19 A6W 0.9326
20 QIV 0.9318
21 M4N 0.9313
22 A9B 0.9311
23 JBZ 0.9303
24 TCR 0.9293
25 J1K 0.9280
26 CX4 0.9279
27 YZ9 0.9259
28 EZL 0.9252
29 EUE 0.9240
30 E3X 0.9229
31 OQC 0.9228
32 1EB 0.9225
33 20N 0.9222
34 9NB 0.9218
35 2PK 0.9217
36 5H6 0.9215
37 JCZ 0.9215
38 N4E 0.9210
39 9R5 0.9203
40 4UM 0.9197
41 4CN 0.9191
42 2PV 0.9191
43 ZSP 0.9186
44 NPS 0.9180
45 TID 0.9177
46 YE6 0.9175
47 3VQ 0.9174
48 3W8 0.9172
49 3ZB 0.9170
50 3W3 0.9165
51 3W6 0.9165
52 AES 0.9150
53 NY4 0.9149
54 1DR 0.9147
55 YE7 0.9147
56 8YH 0.9147
57 VC3 0.9145
58 S0E 0.9143
59 8CC 0.9142
60 P9E 0.9139
61 JMG 0.9135
62 K7H 0.9134
63 J38 0.9134
64 VFG 0.9132
65 5TT 0.9127
66 4BL 0.9125
67 PIQ 0.9125
68 S0D 0.9124
69 6FB 0.9122
70 4AU 0.9122
71 K82 0.9119
72 BIO 0.9119
73 H4B 0.9117
74 27K 0.9114
75 UNJ 0.9112
76 EAE 0.9112
77 ZZA 0.9108
78 GO2 0.9104
79 4FC 0.9104
80 6P3 0.9104
81 DVK 0.9102
82 2FX 0.9101
83 B1J 0.9100
84 OLU 0.9098
85 D25 0.9097
86 FZ0 0.9097
87 0DF 0.9093
88 LO1 0.9093
89 2QC 0.9090
90 LC1 0.9090
91 KLE 0.9089
92 3VS 0.9087
93 II4 0.9086
94 5SJ 0.9082
95 HRM 0.9081
96 657 0.9078
97 RYV 0.9078
98 KLS 0.9077
99 4BY 0.9072
100 C53 0.9072
101 3SU 0.9069
102 363 0.9067
103 G14 0.9063
104 BVS 0.9061
105 NK5 0.9061
106 ODK 0.9057
107 GB5 0.9053
108 IS2 0.9052
109 5VU 0.9051
110 F02 0.9051
111 RCV 0.9051
112 XCG 0.9048
113 397 0.9048
114 4HB 0.9048
115 7EH 0.9047
116 5LA 0.9045
117 JAH 0.9044
118 Q8D 0.9043
119 IQ5 0.9042
120 K3D 0.9042
121 2P3 0.9042
122 F4K 0.9039
123 CFA 0.9038
124 H75 0.9034
125 X0U 0.9031
126 3R4 0.9027
127 L03 0.9026
128 L2K 0.9026
129 LIG 0.9026
130 TMG 0.9024
131 7O4 0.9023
132 NIF 0.9022
133 0K7 0.9022
134 GVY 0.9021
135 Q8G 0.9021
136 K4V 0.9017
137 I3E 0.9016
138 LR8 0.9015
139 2O8 0.9009
140 C82 0.9008
141 833 0.9008
142 5GV 0.9006
143 NAG 0.9006
144 5TY 0.9001
145 MKN 0.9000
146 ITE 0.8999
147 CWJ 0.8998
148 2K8 0.8997
149 A7N 0.8994
150 5OO 0.8993
151 5GT 0.8991
152 3VX 0.8991
153 AZM 0.8989
154 H2B 0.8985
155 BHS 0.8984
156 1V3 0.8983
157 D26 0.8979
158 7KE 0.8977
159 FCW 0.8974
160 4MB 0.8972
161 HC4 0.8970
162 SJR 0.8967
163 HH6 0.8964
164 AMR 0.8962
165 1V4 0.8959
166 80G 0.8959
167 613 0.8958
168 8V8 0.8958
169 BGU 0.8958
170 V1T 0.8958
171 PUE 0.8957
172 VFJ 0.8956
173 HBI 0.8954
174 94W 0.8953
175 9ZE 0.8953
176 7EL 0.8951
177 HRD 0.8951
178 5TZ 0.8950
179 2GQ 0.8949
180 801 0.8948
181 FT6 0.8947
182 4NP 0.8945
183 NPX 0.8944
184 S62 0.8942
185 S7S 0.8942
186 2J1 0.8940
187 SWX 0.8939
188 6DH 0.8933
189 TRP 0.8930
190 BQ2 0.8928
191 J6W 0.8928
192 1XS 0.8928
193 2WU 0.8927
194 M83 0.8926
195 FF2 0.8925
196 2JX 0.8922
197 FHV 0.8922
198 90G 0.8921
199 S98 0.8921
200 108 0.8917
201 EE8 0.8914
202 BIH 0.8913
203 39Z 0.8913
204 SLS 0.8912
205 4NS 0.8912
206 DVQ 0.8911
207 SKF 0.8909
208 4AB 0.8909
209 ZHA 0.8909
210 A5H 0.8908
211 2D2 0.8908
212 MD6 0.8907
213 RYY 0.8906
214 CR4 0.8905
215 RD4 0.8904
216 FMQ 0.8903
217 VUP 0.8902
218 272 0.8902
219 N91 0.8902
220 ET0 0.8901
221 0JD 0.8901
222 BIK 0.8900
223 8D6 0.8899
224 6MW 0.8899
225 1OT 0.8899
226 CUE 0.8899
227 RF2 0.8895
228 LZ5 0.8895
229 DRG 0.8895
230 HHS 0.8889
231 EV2 0.8888
232 PNP 0.8888
233 ZTW 0.8886
234 GJP 0.8883
235 4JE 0.8882
236 DX2 0.8881
237 P81 0.8880
238 5E5 0.8879
239 EES 0.8879
240 121 0.8879
241 WV7 0.8878
242 5V7 0.8876
243 M28 0.8875
244 S60 0.8875
245 CKA 0.8875
246 A8D 0.8874
247 3QV 0.8874
248 VM1 0.8872
249 ERZ 0.8870
250 VFM 0.8869
251 15N 0.8869
252 1HP 0.8866
253 KP2 0.8866
254 6FG 0.8865
255 E1T 0.8865
256 JMM 0.8865
257 BMZ 0.8865
258 0F3 0.8863
259 VGS 0.8860
260 A5Q 0.8860
261 52F 0.8859
262 0NJ 0.8856
263 PQM 0.8856
264 1F1 0.8855
265 AD6 0.8852
266 D9Z 0.8847
267 EST 0.8842
268 122 0.8842
269 AP6 0.8841
270 8NB 0.8841
271 EQW 0.8840
272 FCD 0.8840
273 RNO 0.8838
274 0NX 0.8838
275 6C8 0.8837
276 GOE 0.8836
277 78Y 0.8835
278 Z21 0.8834
279 XI7 0.8833
280 6H2 0.8832
281 FZM 0.8832
282 120 0.8830
283 CX6 0.8829
284 KMY 0.8829
285 EUH 0.8826
286 1AJ 0.8825
287 SNO 0.8825
288 5S9 0.8824
289 27B 0.8824
290 Q0K 0.8823
291 68B 0.8822
292 795 0.8820
293 60L 0.8819
294 WA1 0.8818
295 124 0.8818
296 N0Z 0.8811
297 4FE 0.8808
298 9BF 0.8806
299 68A 0.8806
300 EZ1 0.8805
301 5OR 0.8804
302 E1K 0.8804
303 F40 0.8802
304 AH6 0.8801
305 7AP 0.8801
306 CT0 0.8800
307 ZEC 0.8798
308 8XL 0.8796
309 PLP 0.8796
310 KU1 0.8795
311 CPZ 0.8792
312 IOP 0.8792
313 A05 0.8790
314 CXH 0.8789
315 P4L 0.8789
316 NEU 0.8788
317 GB4 0.8788
318 RKV 0.8787
319 L1T 0.8787
320 28A 0.8785
321 5B2 0.8784
322 0FK 0.8781
323 9FG 0.8781
324 THA 0.8780
325 47V 0.8777
326 TYR 0.8774
327 AO 0.8773
328 RA7 0.8773
329 49P 0.8773
330 5O6 0.8773
331 I2E 0.8771
332 P4T 0.8770
333 4AF 0.8769
334 BZJ 0.8769
335 C4E 0.8766
336 OJM 0.8766
337 0FR 0.8765
338 20D 0.8762
339 CHQ 0.8760
340 A7Q 0.8759
341 QBP 0.8758
342 6DQ 0.8757
343 JB8 0.8756
344 4TU 0.8756
345 NRA 0.8754
346 D8Q 0.8754
347 7N8 0.8753
348 LUM 0.8752
349 6NT 0.8752
350 4ZF 0.8750
351 BA5 0.8749
352 9JT 0.8748
353 KYA 0.8747
354 7G2 0.8746
355 PH3 0.8746
356 JAW 0.8744
357 DX7 0.8743
358 4FF 0.8741
359 A73 0.8740
360 9KZ 0.8739
361 92G 0.8739
362 QME 0.8738
363 1V1 0.8737
364 EQU 0.8735
365 HA5 0.8735
366 DFL 0.8733
367 PH2 0.8732
368 SU9 0.8731
369 549 0.8731
370 MAJ 0.8731
371 1Q1 0.8728
372 LI7 0.8728
373 X2M 0.8726
374 6NI 0.8726
375 72D 0.8724
376 S0A 0.8722
377 NFZ 0.8721
378 8ZE 0.8720
379 PQS 0.8718
380 4CF 0.8717
381 EWG 0.8716
382 G2V 0.8714
383 TEF 0.8714
384 J3Z 0.8713
385 N2I 0.8713
386 LEL 0.8711
387 5TO 0.8709
388 BSU 0.8708
389 9FH 0.8707
390 A5E 0.8707
391 EV3 0.8707
392 4RU 0.8707
393 STX 0.8707
394 BP7 0.8706
395 L1O 0.8703
396 0HN 0.8700
397 NEO 0.8699
398 PPY 0.8698
399 1HN 0.8698
400 0SY 0.8697
401 62D 0.8695
402 3XR 0.8693
403 JDN 0.8692
404 ZRK 0.8692
405 GDL 0.8691
406 X48 0.8690
407 CSN 0.8689
408 15E 0.8689
409 245 0.8687
410 W81 0.8685
411 0LO 0.8685
412 ZYQ 0.8684
413 3A9 0.8684
414 0HO 0.8684
415 U55 0.8682
416 0MB 0.8682
417 JP2 0.8681
418 WLH 0.8679
419 5F8 0.8679
420 HBO 0.8677
421 U7E 0.8677
422 ANF 0.8676
423 SOJ 0.8676
424 IDZ 0.8673
425 5F5 0.8671
426 789 0.8671
427 5NI 0.8670
428 25F 0.8668
429 DBE 0.8668
430 PTB 0.8668
431 KWV 0.8667
432 IPO 0.8666
433 ANN 0.8665
434 L15 0.8664
435 9FE 0.8663
436 H5B 0.8663
437 ESX 0.8663
438 109 0.8661
439 KDV 0.8660
440 OW7 0.8660
441 5ER 0.8660
442 EP1 0.8659
443 6ZE 0.8652
444 3NY 0.8651
445 3F4 0.8651
446 S0W 0.8651
447 23M 0.8647
448 HPP 0.8647
449 FQX 0.8646
450 6VW 0.8645
451 6ZW 0.8644
452 5SP 0.8643
453 AN3 0.8643
454 TJM 0.8640
455 SZ5 0.8640
456 2ZM 0.8639
457 40N 0.8637
458 5WT 0.8632
459 RGK 0.8629
460 KLV 0.8626
461 B56 0.8624
462 MMJ 0.8623
463 ABI 0.8623
464 AA 0.8622
465 8HC 0.8621
466 4NR 0.8620
467 K48 0.8619
468 7G0 0.8618
469 8NX 0.8615
470 M4E 0.8615
471 GEN 0.8614
472 4Z1 0.8612
473 1R5 0.8611
474 TYL 0.8609
475 9CE 0.8606
476 51Y 0.8604
477 88L 0.8604
478 1ZC 0.8604
479 ESP 0.8600
480 1Q2 0.8599
481 MBT 0.8597
482 0XR 0.8593
483 LZ4 0.8590
484 N2M 0.8590
485 9UL 0.8587
486 92P 0.8583
487 KW7 0.8581
488 4NB 0.8581
489 PNZ 0.8579
490 AVX 0.8578
491 OHJ 0.8576
492 6C5 0.8575
493 3GX 0.8575
494 JF8 0.8574
495 90M 0.8570
496 5FL 0.8568
497 DNA 0.8567
498 F18 0.8565
499 L22 0.8558
500 MR5 0.8558
501 GO8 0.8557
502 FMH 0.8557
503 3TC 0.8553
504 1CE 0.8551
505 BX4 0.8549
506 6QT 0.8539
507 K25 0.8534
508 A2G 0.8529
509 5TU 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YC9; Ligand: 4C1; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 4yc9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5I8G 69E 25.5435
2 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 29.1925
3 6J3O B4L 34.2857
4 5XXH E0D 35.3383
5 4UYE 9F9 35.5932
6 4BJX 73B 36.6013
7 6J3P B8O 38.5185
8 5N18 8HZ 44.0367
9 4XUB 43D 44.4444
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