Receptor
PDB id Resolution Class Description Source Keywords
3UVD 1.85 Å EC: 3.6.4.- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN TRANSCRIPTION BRG1 (SMARCA4) IN COMPLEX WITH N-METHYL-2-PYRROLIDONE HOMO SAPIENS BROMODOMAIN ATP-DEPENDENT HELICASE SMARCA4 BRG1-ASSOCIATED190A BAF190A MITOTIC GROWTH AND TRANSCRIPTION ACTIVATOR BRG-1 PROTEIN BRAHMA HOMOLOG 1 SNF2-BETA SWI/SNF-RELATEDASSOCIATED ACTIN-DEPENDENT REGULATOR OF CHROMATIN SUBFAMILY4 STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION
Ref.: HISTONE RECOGNITION AND LARGE-SCALE STRUCTURAL ANAL THE HUMAN BROMODOMAIN FAMILY. CELL(CAMBRIDGE,MASS.) V. 149 214 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MB3 A:1;
Valid;
none;
submit data
99.131 C5 H9 N O CN1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UVD 1.85 Å EC: 3.6.4.- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN TRANSCRIPTION BRG1 (SMARCA4) IN COMPLEX WITH N-METHYL-2-PYRROLIDONE HOMO SAPIENS BROMODOMAIN ATP-DEPENDENT HELICASE SMARCA4 BRG1-ASSOCIATED190A BAF190A MITOTIC GROWTH AND TRANSCRIPTION ACTIVATOR BRG-1 PROTEIN BRAHMA HOMOLOG 1 SNF2-BETA SWI/SNF-RELATEDASSOCIATED ACTIN-DEPENDENT REGULATOR OF CHROMATIN SUBFAMILY4 STRUCTURAL GENOMICS CONSORTIUM SGC TRANSCRIPTION
Ref.: HISTONE RECOGNITION AND LARGE-SCALE STRUCTURAL ANAL THE HUMAN BROMODOMAIN FAMILY. CELL(CAMBRIDGE,MASS.) V. 149 214 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3UVD - MB3 C5 H9 N O CN1CCCC1=O
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6HAZ - FX5 C14 H18 N5 O c1ccc(c(c1....
2 3UVD - MB3 C5 H9 N O CN1CCCC1=O
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5II1 - 6BL C11 H8 N2 O2 Cc1c-2c([n....
2 5HRV - 64C C12 H10 N2 O2 CCc1c-2c([....
3 3MB4 - MB3 C5 H9 N O CN1CCCC1=O
4 5FH6 - 5XM C17 H21 N3 O c1ccc2c(c1....
5 5II2 - LU2 C15 H10 O6 c1cc(c(cc1....
6 5FH8 Kd = 170 nM 5XK C17 H19 Cl N2 O CCC(CC)Cc1....
7 5IID - 6BK C15 H10 O5 c1cc(c2c(c....
8 5HRW - 64E C13 H12 N2 O2 CCCc1c-2c(....
9 5HRX - 64F C14 H14 N2 O2 CCCCc1c-2c....
10 5FH7 Kd = 137 nM 5XL C14 H14 Cl N3 O CN(C)Cc1cc....
11 6HAZ - FX5 C14 H18 N5 O c1ccc(c(c1....
12 3UVD - MB3 C5 H9 N O CN1CCCC1=O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MB3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MB3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MB3; Similar ligands found: 534
No: Ligand Similarity coefficient
1 HSL 1.0000
2 4AX 1.0000
3 KSW 1.0000
4 MMZ 1.0000
5 40O 0.9992
6 DTI 0.9966
7 3ZQ 0.9962
8 DMI 0.9907
9 OXL 0.9906
10 CXL 0.9901
11 CYH 0.9901
12 CAQ 0.9883
13 HAI 0.9879
14 OXM 0.9870
15 FP2 0.9847
16 285 0.9846
17 OXD 0.9829
18 IPH 0.9825
19 76X 0.9822
20 1AN 0.9811
21 L89 0.9805
22 938 0.9803
23 92Z 0.9803
24 93Q 0.9796
25 JZ0 0.9796
26 A2Q 0.9793
27 8LG 0.9792
28 4DX 0.9786
29 2AF 0.9785
30 BEW 0.9785
31 PYR 0.9783
32 2CH 0.9778
33 LAC 0.9769
34 OXE 0.9766
35 7EX 0.9764
36 HTS 0.9755
37 H3M 0.9753
38 SER 0.9746
39 GOL 0.9739
40 280 0.9716
41 DSN 0.9710
42 LGA 0.9710
43 BAQ 0.9704
44 YAN 0.9698
45 DXX 0.9694
46 2OP 0.9689
47 V1L 0.9685
48 9PO 0.9679
49 6X8 0.9674
50 2IM 0.9672
51 L60 0.9672
52 2RA 0.9670
53 MBN 0.9669
54 HGY 0.9664
55 3AP 0.9663
56 HVK 0.9662
57 2AP 0.9662
58 93B 0.9660
59 HRZ 0.9656
60 DGY 0.9655
61 03W 0.9655
62 ALA 0.9650
63 1CB 0.9647
64 THR 0.9643
65 WOT 0.9641
66 6SP 0.9638
67 278 0.9632
68 4XX 0.9623
69 DUC 0.9623
70 A3B 0.9621
71 DBB 0.9621
72 4AP 0.9620
73 ALQ 0.9615
74 GBL 0.9615
75 SMB 0.9612
76 NIS 0.9610
77 HYN 0.9599
78 HIU 0.9594
79 URA 0.9594
80 HBS 0.9592
81 NAK 0.9591
82 DAL 0.9590
83 ATQ 0.9589
84 2KT 0.9584
85 HBR 0.9584
86 AMT 0.9580
87 8CL 0.9580
88 HUI 0.9580
89 GXE 0.9579
90 26D 0.9578
91 3PY 0.9568
92 HPY 0.9563
93 XYS 0.9560
94 MZY 0.9548
95 TF4 0.9548
96 PYM 0.9544
97 HHN 0.9544
98 284 0.9535
99 3TR 0.9534
100 TTO 0.9533
101 CEJ 0.9526
102 24T 0.9520
103 BNZ 0.9509
104 0PY 0.9506
105 CRS 0.9502
106 RP7 0.9501
107 B20 0.9500
108 P1R 0.9497
109 CYT 0.9497
110 PIH 0.9496
111 GXV 0.9495
112 PHZ 0.9493
113 3MT 0.9488
114 HGQ 0.9488
115 39J 0.9487
116 HGW 0.9487
117 TMT 0.9482
118 5Y9 0.9481
119 XIX 0.9475
120 DTL 0.9473
121 BUO 0.9472
122 XYP 0.9471
123 LG3 0.9470
124 TMZ 0.9468
125 IDH 0.9467
126 8GF 0.9463
127 CIG 0.9459
128 JZ3 0.9457
129 1AC 0.9456
130 HOW 0.9452
131 1XX 0.9449
132 2MZ 0.9448
133 5KX 0.9446
134 KG7 0.9446
135 2AI 0.9446
136 5MP 0.9444
137 MR3 0.9439
138 1MZ 0.9434
139 3GR 0.9429
140 3ZS 0.9425
141 LG5 0.9421
142 RSF 0.9418
143 CYS 0.9416
144 BVF 0.9416
145 DAB 0.9414
146 RCO 0.9410
147 C2N 0.9406
148 JZ6 0.9406
149 4MZ 0.9398
150 286 0.9391
151 DCY 0.9389
152 3CH 0.9388
153 ECE 0.9384
154 R8A 0.9379
155 NK 0.9375
156 HEW 0.9373
157 NEQ 0.9372
158 JZ1 0.9372
159 SYN 0.9367
160 R2B 0.9366
161 B3R 0.9365
162 YHO 0.9362
163 ES3 0.9360
164 DMG 0.9356
165 M3T 0.9355
166 25T 0.9355
167 4H2 0.9345
168 URF 0.9337
169 ABA 0.9333
170 BYZ 0.9332
171 MLI 0.9332
172 MZ0 0.9325
173 LER 0.9322
174 ICC 0.9322
175 6UA 0.9319
176 WBU 0.9319
177 2DR 0.9319
178 HHQ 0.9317
179 MRY 0.9313
180 MLA 0.9309
181 BU4 0.9308
182 4CH 0.9297
183 4JU 0.9292
184 1DH 0.9290
185 TDR 0.9290
186 2MH 0.9288
187 NVI 0.9288
188 ALO 0.9285
189 PYZ 0.9280
190 E60 0.9276
191 23W 0.9276
192 3FA 0.9274
193 3MC 0.9269
194 PYG 0.9266
195 1PT 0.9265
196 FFP 0.9264
197 MEU 0.9259
198 J1Z 0.9259
199 A1U 0.9257
200 GMN 0.9255
201 FW5 0.9252
202 AMC 0.9249
203 ICP 0.9243
204 MBD 0.9242
205 6MH 0.9242
206 3OH 0.9241
207 PYD 0.9240
208 TFB 0.9237
209 SGL 0.9236
210 1AB 0.9235
211 27Y 0.9233
212 25R 0.9231
213 QOS 0.9229
214 2C9 0.9228
215 EDG 0.9227
216 FPY 0.9224
217 2MY 0.9223
218 FLM 0.9217
219 0R0 0.9214
220 D2P 0.9213
221 FAH 0.9212
222 BR9 0.9211
223 XYD 0.9206
224 2CM 0.9205
225 MWJ 0.9202
226 4JJ 0.9202
227 PCR 0.9200
228 1MC 0.9200
229 3CE 0.9200
230 HLT 0.9199
231 4HO 0.9197
232 C5J 0.9197
233 MCT 0.9196
234 5UC 0.9193
235 VAL 0.9192
236 47J 0.9192
237 APY 0.9191
238 WDL 0.9189
239 2AC 0.9189
240 4CL 0.9188
241 XBZ 0.9187
242 MWM 0.9186
243 TM4 0.9184
244 IQ0 0.9179
245 HQE 0.9178
246 4ZE 0.9178
247 MZG 0.9178
248 JZ2 0.9176
249 PRI 0.9172
250 5JC 0.9171
251 TM7 0.9171
252 0TR 0.9170
253 DA1 0.9164
254 275 0.9163
255 ABN 0.9163
256 HAE 0.9162
257 3MH 0.9160
258 AKB 0.9156
259 1MR 0.9155
260 BML 0.9154
261 LG4 0.9152
262 AX2 0.9151
263 DUB 0.9150
264 GVH 0.9150
265 282 0.9150
266 2HA 0.9149
267 BVG 0.9149
268 FPI 0.9144
269 2MP 0.9144
270 KIV 0.9142
271 PXY 0.9142
272 PLQ 0.9141
273 2YU 0.9140
274 HT4 0.9139
275 5MH 0.9138
276 34A 0.9138
277 GLY 0.9134
278 5ZE 0.9134
279 3AY 0.9133
280 BAL 0.9130
281 MLM 0.9128
282 PYF 0.9128
283 2ZX 0.9127
284 GOA 0.9127
285 GLV 0.9126
286 FPN 0.9126
287 MLT 0.9125
288 PYJ 0.9124
289 BVC 0.9123
290 4HS 0.9121
291 4JP 0.9116
292 MPI 0.9116
293 IND 0.9110
294 TH0 0.9110
295 PY7 0.9109
296 HBX 0.9109
297 Y8I 0.9108
298 43M 0.9108
299 13X 0.9106
300 4JO 0.9106
301 LXC 0.9101
302 MAK 0.9097
303 AOA 0.9096
304 4JN 0.9088
305 9CL 0.9088
306 IOL 0.9086
307 F3V 0.9084
308 Z6J 0.9082
309 HVQ 0.9081
310 PPI 0.9078
311 IDM 0.9078
312 NIE 0.9077
313 94N 0.9075
314 YTB 0.9074
315 64K 0.9073
316 0CT 0.9071
317 2EZ 0.9071
318 NBE 0.9068
319 IUR 0.9064
320 7CZ 0.9062
321 AHR 0.9060
322 NCM 0.9057
323 5AN 0.9055
324 ASP 0.9055
325 BR8 0.9053
326 DEN 0.9053
327 DCD 0.9052
328 TAY 0.9049
329 B24 0.9048
330 RIB 0.9047
331 ARA 0.9042
332 LDU 0.9040
333 0MK 0.9032
334 12M 0.9032
335 BUQ 0.9030
336 ABE 0.9028
337 61G 0.9026
338 ERH 0.9024
339 JZ9 0.9024
340 ALF 0.9023
341 2PC 0.9023
342 HSE 0.9022
343 TLD 0.9017
344 AKR 0.9016
345 SAR 0.9011
346 BZI 0.9010
347 PRO 0.9008
348 0R1 0.9000
349 9YL 0.8996
350 BZF 0.8995
351 BUA 0.8992
352 P2D 0.8991
353 ARB 0.8990
354 DTU 0.8989
355 PPF 0.8984
356 PRS 0.8984
357 5AC 0.8984
358 2A1 0.8983
359 F50 0.8982
360 192 0.8979
361 J3K 0.8978
362 9TY 0.8976
363 HY3 0.8973
364 ICN 0.8972
365 BAE 0.8970
366 LZ1 0.8970
367 51F 0.8965
368 T2C 0.8964
369 R3W 0.8962
370 RIP 0.8954
371 OXQ 0.8952
372 PZO 0.8951
373 TRI 0.8948
374 OHG 0.8948
375 OXZ 0.8940
376 2HE 0.8940
377 FUB 0.8936
378 CHT 0.8935
379 AZF 0.8933
380 HUH 0.8932
381 GBD 0.8931
382 NHY 0.8930
383 6HQ 0.8930
384 IFM 0.8928
385 9X7 0.8927
386 IMD 0.8927
387 M2H 0.8925
388 GAG 0.8925
389 7HP 0.8924
390 HVB 0.8923
391 DPR 0.8922
392 ADE 0.8921
393 AGU 0.8918
394 RUU 0.8917
395 H76 0.8916
396 FOA 0.8911
397 AAE 0.8910
398 MMU 0.8908
399 SEJ 0.8907
400 HPA 0.8896
401 DFU 0.8894
402 JBN 0.8891
403 FUC 0.8888
404 FUF 0.8886
405 TCZ 0.8881
406 60P 0.8881
407 260 0.8880
408 MGX 0.8880
409 ODV 0.8878
410 2XX 0.8868
411 3XX 0.8864
412 HCS 0.8857
413 SAL 0.8857
414 TAR 0.8856
415 PAV 0.8855
416 PYC 0.8855
417 FUL 0.8854
418 9HX 0.8853
419 69O 0.8849
420 C2A 0.8847
421 MZW 0.8847
422 FLA 0.8845
423 TSZ 0.8839
424 3Z7 0.8839
425 NMU 0.8836
426 SMV 0.8836
427 9DA 0.8833
428 BRP 0.8828
429 6MP 0.8824
430 DFB 0.8820
431 CIZ 0.8815
432 ES4 0.8814
433 265 0.8813
434 O7U 0.8812
435 3HR 0.8812
436 BTE 0.8807
437 BP9 0.8806
438 CRN 0.8805
439 FYU 0.8800
440 JAB 0.8798
441 ITN 0.8797
442 32O 0.8793
443 EGD 0.8793
444 FCA 0.8790
445 BP1 0.8787
446 10L 0.8783
447 TZE 0.8783
448 PM6 0.8782
449 F05 0.8781
450 AGK 0.8778
451 TZC 0.8778
452 IP0 0.8776
453 ETF 0.8775
454 FPK 0.8774
455 JIF 0.8770
456 ASN 0.8769
457 NSP 0.8768
458 BE2 0.8764
459 7WA 0.8761
460 150 0.8760
461 ATO 0.8759
462 T6C 0.8758
463 1DU 0.8755
464 FP1 0.8754
465 HMH 0.8752
466 L3Q 0.8751
467 TCV 0.8750
468 261 0.8748
469 F81 0.8747
470 9EW 0.8745
471 1LN 0.8743
472 ZZT 0.8739
473 F4Z 0.8736
474 24B 0.8735
475 CP 0.8731
476 TLA 0.8730
477 VNJ 0.8727
478 TP5 0.8726
479 JBE 0.8724
480 1WG 0.8722
481 KYD 0.8721
482 3U4 0.8720
483 PBE 0.8720
484 7MH 0.8718
485 23A 0.8716
486 KPL 0.8716
487 SWD 0.8711
488 HV2 0.8711
489 CP2 0.8709
490 LMR 0.8705
491 23B 0.8704
492 4SV 0.8703
493 ES6 0.8703
494 6M4 0.8698
495 45C 0.8698
496 1BP 0.8688
497 FCN 0.8680
498 BEN 0.8679
499 2CQ 0.8675
500 BEZ 0.8673
501 TH7 0.8672
502 FMS 0.8670
503 HMU 0.8668
504 PAE 0.8667
505 3SK 0.8666
506 4ZC 0.8665
507 HBA 0.8665
508 TC7 0.8662
509 AUD 0.8661
510 1WD 0.8653
511 JZ4 0.8649
512 PAF 0.8647
513 GOO 0.8646
514 P3K 0.8643
515 NCA 0.8642
516 BXA 0.8640
517 0RW 0.8631
518 JZ5 0.8630
519 SVN 0.8630
520 273 0.8626
521 JKE 0.8612
522 HSW 0.8608
523 ZZ3 0.8608
524 4VP 0.8597
525 M58 0.8588
526 8H8 0.8586
527 6PC 0.8583
528 VGL 0.8575
529 NBZ 0.8575
530 PZA 0.8571
531 35C 0.8567
532 4JL 0.8563
533 C21 0.8542
534 TBP 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UVD; Ligand: MB3; 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: 3uvd.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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