Receptor
PDB id Resolution Class Description Source Keywords
5H1T 1.95 Å EC: 6.3.2.- COMPLEX STRUCTURE OF TRIM24 PHD-BROMODOMAIN AND INHIBITOR 1 HOMO SAPIENS TRANSCRIPTION TRANSCRIPTION INHIBITOR TRANSCRIPTION-TRANSCINHIBITOR 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
ZN C:1101;
B:1101;
C:1102;
B:1102;
A:1102;
D:1102;
A:1101;
D:1101;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
7FF B:1103;
A:1103;
C:1103;
D:1103;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 0.16 mM
206.241 C11 H14 N2 O2 COC(=...
DMS A:1104;
B:1104;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
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: 7FF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7FF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7FF; Similar ligands found: 477
No: Ligand Similarity coefficient
1 9UG 0.9708
2 EV3 0.9590
3 C2Y 0.9429
4 TVP 0.9424
5 92P 0.9392
6 DNC 0.9388
7 67X 0.9386
8 FLV 0.9370
9 30G 0.9354
10 CKA 0.9347
11 DRG 0.9313
12 VYM 0.9309
13 4TU 0.9306
14 64C 0.9305
15 Z5P 0.9302
16 TQU 0.9290
17 HLD 0.9283
18 PDC 0.9279
19 SR4 0.9274
20 4ME 0.9271
21 5WY 0.9267
22 7ZE 0.9264
23 4KL 0.9257
24 NLA 0.9251
25 XEN 0.9241
26 4OG 0.9240
27 28N 0.9240
28 I6G 0.9238
29 9UL 0.9238
30 5VJ 0.9235
31 KYA 0.9233
32 1X7 0.9221
33 INE 0.9220
34 DNA 0.9218
35 8XQ 0.9211
36 FXH 0.9209
37 JXK 0.9207
38 2ZQ 0.9204
39 ALN 0.9203
40 2LY 0.9201
41 MHK 0.9199
42 LDR 0.9196
43 EYA 0.9193
44 M0Q 0.9193
45 BK9 0.9190
46 EY7 0.9186
47 6VD 0.9186
48 7M6 0.9185
49 ICO 0.9183
50 2JK 0.9174
51 9AP 0.9171
52 EYM 0.9168
53 KWH 0.9168
54 8XL 0.9164
55 M4E 0.9161
56 PEY 0.9160
57 7VS 0.9156
58 2J9 0.9155
59 M0W 0.9151
60 8GK 0.9151
61 7CT 0.9147
62 M5H 0.9146
63 0F9 0.9144
64 TRP 0.9141
65 THA 0.9140
66 5PX 0.9139
67 CTN 0.9139
68 DNF 0.9137
69 KWQ 0.9136
70 M6Z 0.9136
71 CLZ 0.9135
72 VM1 0.9135
73 URI 0.9132
74 MS9 0.9127
75 BA5 0.9118
76 5VL 0.9116
77 F95 0.9115
78 NID 0.9114
79 F12 0.9109
80 PH2 0.9102
81 NDG 0.9101
82 ONR 0.9101
83 67Y 0.9097
84 64E 0.9094
85 Q6T 0.9094
86 7MX 0.9091
87 PD2 0.9088
88 MS0 0.9087
89 H5B 0.9083
90 GSY 0.9080
91 W81 0.9076
92 RVE 0.9075
93 9X5 0.9075
94 NVU 0.9074
95 JR2 0.9074
96 JYK 0.9073
97 BZJ 0.9072
98 5NS 0.9070
99 GZQ 0.9066
100 5OF 0.9064
101 URC 0.9064
102 IAC 0.9058
103 NAG 0.9055
104 TSR 0.9055
105 DQU 0.9052
106 LZ2 0.9051
107 M5N 0.9046
108 AKH 0.9046
109 XM5 0.9040
110 SRO 0.9039
111 692 0.9037
112 582 0.9036
113 M3Q 0.9035
114 DTR 0.9033
115 2D3 0.9033
116 M1H 0.9031
117 NTZ 0.9031
118 226 0.9028
119 MQB 0.9028
120 790 0.9024
121 BPU 0.9023
122 ODO 0.9021
123 5RN 0.9019
124 TXW 0.9017
125 M2K 0.9017
126 9R5 0.9014
127 PYU 0.9014
128 7I2 0.9013
129 HLZ 0.9010
130 1QP 0.9010
131 1AL 0.9009
132 0GZ 0.9009
133 IBM 0.9007
134 CKU 0.9004
135 MYI 0.9003
136 0LH 0.9002
137 QMS 0.9002
138 4AV 0.9002
139 6BL 0.9001
140 54X 0.8999
141 AA 0.8996
142 60L 0.8993
143 VK3 0.8993
144 CX4 0.8992
145 GNV 0.8992
146 IQ5 0.8991
147 42C 0.8991
148 NGO 0.8990
149 JYW 0.8988
150 6ME 0.8988
151 TSS 0.8986
152 X8D 0.8982
153 AMR 0.8981
154 44V 0.8977
155 8TX 0.8976
156 CSN 0.8976
157 RD4 0.8974
158 3TJ 0.8974
159 44W 0.8973
160 IOS 0.8971
161 IQZ 0.8969
162 5V7 0.8969
163 61M 0.8969
164 4I8 0.8968
165 NGT 0.8965
166 NGW 0.8965
167 OW7 0.8965
168 XFE 0.8965
169 VXX 0.8961
170 36M 0.8960
171 UAN 0.8959
172 5WU 0.8958
173 GC2 0.8956
174 VNL 0.8952
175 K82 0.8949
176 DEW 0.8947
177 PJW 0.8946
178 28S 0.8945
179 4XY 0.8944
180 AIN 0.8943
181 O2A 0.8941
182 WUB 0.8936
183 SQ7 0.8933
184 GNJ 0.8933
185 QPR 0.8932
186 GV9 0.8931
187 1XA 0.8931
188 KIF 0.8930
189 TNX 0.8928
190 HQD 0.8928
191 ITW 0.8927
192 ANF 0.8927
193 DK1 0.8925
194 P9T 0.8924
195 QX4 0.8923
196 FUJ 0.8921
197 8HC 0.8921
198 ZON 0.8918
199 HNQ 0.8917
200 3R6 0.8917
201 CFA 0.8916
202 OIA 0.8914
203 49O 0.8914
204 XQK 0.8913
205 0FK 0.8909
206 EWG 0.8909
207 1X8 0.8907
208 C9E 0.8906
209 DBJ 0.8905
210 GDL 0.8905
211 2KA 0.8904
212 JTA 0.8903
213 1Z8 0.8902
214 B62 0.8902
215 7B3 0.8899
216 5F5 0.8897
217 96R 0.8897
218 1KP 0.8896
219 JKZ 0.8896
220 4HC 0.8896
221 OTD 0.8895
222 L07 0.8893
223 7ME 0.8892
224 7ZC 0.8892
225 FTV 0.8891
226 FE DB1 0.8889
227 5NE 0.8889
228 JXW 0.8883
229 SLC 0.8883
230 23J 0.8881
231 0FR 0.8880
232 JXZ 0.8877
233 XAZ 0.8876
234 ZYR 0.8876
235 SBK 0.8875
236 DX3 0.8874
237 OQC 0.8873
238 J9Q 0.8873
239 QBK 0.8873
240 K3Q 0.8871
241 4A5 0.8870
242 SYA 0.8868
243 KED 0.8866
244 SYR 0.8866
245 3MG 0.8865
246 8WZ 0.8864
247 3N4 0.8863
248 TWB 0.8862
249 4MU 0.8862
250 X0W 0.8861
251 3J8 0.8861
252 MNP 0.8860
253 SQ4 0.8858
254 HHT 0.8853
255 344 0.8851
256 E7R 0.8850
257 OKM 0.8849
258 GLY PRO 0.8849
259 PQ0 0.8849
260 2F6 0.8847
261 CH9 0.8846
262 PRF 0.8845
263 DUR 0.8843
264 4VY 0.8841
265 CTE 0.8836
266 2J2 0.8836
267 39U 0.8834
268 FBG 0.8834
269 AVR 0.8832
270 7WR 0.8832
271 HBO 0.8830
272 5GU 0.8829
273 8VN 0.8828
274 W22 0.8827
275 YKG 0.8827
276 2SX 0.8827
277 GTV 0.8826
278 XHP 0.8826
279 7SX 0.8825
280 2FQ 0.8825
281 PRZ 0.8824
282 KFH 0.8822
283 Q71 0.8822
284 KW8 0.8821
285 209 0.8820
286 BB4 0.8818
287 FOT 0.8817
288 BGC 0.8815
289 LEL 0.8813
290 GNL 0.8813
291 9LI 0.8811
292 CWJ 0.8810
293 7NI 0.8809
294 2FY 0.8808
295 BDP 0.8808
296 1WC 0.8806
297 AJD 0.8806
298 AY4 0.8805
299 UFO 0.8804
300 S3P 0.8801
301 091 0.8800
302 ZME 0.8797
303 G1P 0.8796
304 8NX 0.8792
305 0FO 0.8791
306 R8Y 0.8791
307 H05 0.8789
308 LF5 0.8788
309 Q24 0.8788
310 H33 0.8787
311 BOQ 0.8785
312 PQK 0.8784
313 GFP 0.8784
314 RXA 0.8782
315 OA3 0.8782
316 5RO 0.8781
317 OTW 0.8779
318 9ZE 0.8778
319 APS 0.8776
320 8W9 0.8775
321 D07 0.8774
322 APZ 0.8773
323 OMD 0.8769
324 25O 0.8768
325 B55 0.8767
326 L98 0.8766
327 5JL 0.8766
328 R9Y 0.8766
329 6R8 0.8766
330 L8J 0.8766
331 MUA 0.8765
332 NQ 0.8764
333 5JQ 0.8764
334 ASE 0.8763
335 96U 0.8761
336 GCV 0.8760
337 W8G 0.8758
338 MVN 0.8758
339 J9W 0.8755
340 55D 0.8753
341 HWH 0.8753
342 5WN 0.8752
343 0N7 0.8751
344 JV4 0.8750
345 75K 0.8750
346 3C1 0.8749
347 HHR 0.8746
348 6DP 0.8744
349 2UZ 0.8742
350 I3A 0.8736
351 LP8 0.8735
352 GCB 0.8734
353 7M2 0.8733
354 5WX 0.8733
355 0GY 0.8731
356 KDO 0.8731
357 GLC 0.8731
358 5QX 0.8728
359 57O 0.8727
360 8VE 0.8724
361 8IG 0.8721
362 TTY 0.8719
363 OSB 0.8719
364 NPA 0.8717
365 EGR 0.8717
366 M5K 0.8716
367 AJ2 0.8716
368 NSG 0.8712
369 6J9 0.8711
370 MT8 0.8708
371 T6Z 0.8707
372 OVP 0.8707
373 MUR 0.8706
374 GT0 0.8706
375 AQO 0.8705
376 GL1 0.8704
377 PX7 0.8704
378 MEW 0.8704
379 F2W 0.8703
380 BN1 0.8701
381 LFQ 0.8700
382 RM1 0.8697
383 MB1 0.8693
384 8G0 0.8691
385 EA1 0.8691
386 CIT 0.8689
387 FLC 0.8689
388 N8Y 0.8689
389 IJZ 0.8687
390 EVA 0.8687
391 F31 0.8686
392 DTE 0.8682
393 HJ7 0.8682
394 GCU 0.8682
395 F0J 0.8682
396 0W8 0.8681
397 39Z 0.8680
398 FWB 0.8679
399 MO8 0.8678
400 BCU 0.8677
401 DIE 0.8676
402 C2U 0.8672
403 QM1 0.8671
404 A9O 0.8671
405 12B 0.8669
406 SLY 0.8669
407 BTY 0.8668
408 X09 0.8666
409 NBG 0.8663
410 TTL 0.8662
411 MT5 0.8660
412 9KH 0.8659
413 K3Y 0.8657
414 M1Q 0.8653
415 K22 0.8653
416 GI3 0.8652
417 PLP 0.8648
418 QAT 0.8647
419 61O 0.8647
420 3C2 0.8646
421 LI6 0.8646
422 64F 0.8642
423 ASC 0.8641
424 2AK 0.8639
425 ET0 0.8636
426 NBB 0.8634
427 A9P 0.8633
428 XDE 0.8632
429 463 0.8630
430 NCD 0.8629
431 K68 0.8627
432 ZZ8 0.8624
433 VKE 0.8624
434 PYQ 0.8623
435 A7W 0.8621
436 DIN 0.8620
437 PE0 0.8620
438 AZ8 0.8618
439 4NO 0.8617
440 IOP 0.8615
441 772 0.8615
442 AZ9 0.8614
443 AO6 0.8612
444 B4O 0.8610
445 SNB 0.8609
446 9KT 0.8608
447 549 0.8605
448 J01 0.8604
449 G12 0.8603
450 Q5M 0.8598
451 657 0.8598
452 MRW 0.8595
453 GM7 0.8594
454 CE2 0.8594
455 LT3 0.8594
456 KT7 0.8592
457 TNL 0.8591
458 TQL 0.8589
459 PH3 0.8585
460 HHH 0.8583
461 MST 0.8583
462 C8O 0.8582
463 FUD 0.8575
464 GJS 0.8574
465 PFL 0.8567
466 DPZ 0.8561
467 GLO 0.8560
468 L5E 0.8557
469 IPB 0.8557
470 R9G 0.8557
471 F5C 0.8546
472 JG8 0.8544
473 SWA 0.8542
474 SY4 0.8542
475 PA5 0.8535
476 AC2 0.8528
477 MVL 0.8519
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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