Receptor
PDB id Resolution Class Description Source Keywords
4TZ8 2.15 Å EC: 3.6.1.3 STRUCTURE OF HUMAN ATAD2 BROMODOMAIN BOUND TO FRAGMENT INHIB HOMO SAPIENS ATAD2 BROMODOMAIN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED SCREENING OF THE BROMODOMAIN OF ATAD J.MED.CHEM. V. 57 9687 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
39U A:1204;
 Valid;
 none;
 Kd = 500 uM
211.284 C9 H13 N3 O S CC1(C...
CL A:1203;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
SO4 A:1201;
A:1202;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HDN 1.9 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 8-((8-METHYL-8-AZABICYCLOOCTAN-3-YL)AMINO)-1,7-NAPHTHYRIDIN HOMO SAPIENS INHIBITOR ATAD2 BROMODOMAIN EPIGENETICS ATPASE FAMILY AACONTAINING PROTEIN 2 TRANSCRIPTION
Ref.: AIMING TO MISS A MOVING TARGET: BROMO AND EXTRA TER DOMAIN (BET) SELECTIVITY IN CONSTRAINED ATAD2 INHIB J. MED. CHEM. V. 61 8321 2018
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 2.51 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q Kd = 21 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 6S55 - KW5 C17 H21 Br N4 O5 S C[C@H]1CCC....
5 5A81 Kd = 2.9 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
6 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
7 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
8 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
9 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
10 6HDN ic50 = 3.16 uM FZB C17 H22 N4 O CC1=Cc2ccn....
11 6S57 - KVT C20 H28 N4 O5 S Cc1ccc(cc1....
12 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
13 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
14 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
15 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
16 5A83 ic50 = 0.158 uM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
17 5LJ0 ic50 = 0.00000001 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
18 6S56 - KVZ C22 H23 Cl N4 O5 S CN(C)S(=O)....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 2.51 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q Kd = 21 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 6S55 - KW5 C17 H21 Br N4 O5 S C[C@H]1CCC....
5 5A81 Kd = 2.9 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
6 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
7 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
8 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
9 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
10 6HDN ic50 = 3.16 uM FZB C17 H22 N4 O CC1=Cc2ccn....
11 6S57 - KVT C20 H28 N4 O5 S Cc1ccc(cc1....
12 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
13 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
14 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
15 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
16 5A83 ic50 = 0.158 uM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
17 5LJ0 ic50 = 0.00000001 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
18 6S56 - KVZ C22 H23 Cl N4 O5 S CN(C)S(=O)....
19 6VEO - YD4 C26 H33 N5 O4 S Cc1cc(cnc1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 2.51 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q Kd = 21 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 6S55 - KW5 C17 H21 Br N4 O5 S C[C@H]1CCC....
5 5A81 Kd = 2.9 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
6 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
7 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
8 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
9 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
10 6HDN ic50 = 3.16 uM FZB C17 H22 N4 O CC1=Cc2ccn....
11 6S57 - KVT C20 H28 N4 O5 S Cc1ccc(cc1....
12 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
13 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
14 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
15 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
16 5A83 ic50 = 0.158 uM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
17 5LJ0 ic50 = 0.00000001 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
18 6S56 - KVZ C22 H23 Cl N4 O5 S CN(C)S(=O)....
19 6VEO - YD4 C26 H33 N5 O4 S Cc1cc(cnc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 39U; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 39U 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 39U; Similar ligands found: 506
No: Ligand Similarity coefficient
1 329 0.9275
2 GJS 0.9230
3 URC 0.9181
4 GOX 0.9177
5 67X 0.9161
6 8TX 0.9145
7 4MU 0.9143
8 BGC 0.9132
9 OA3 0.9123
10 GLC 0.9118
11 B55 0.9113
12 GM7 0.9098
13 XAZ 0.9097
14 75K 0.9096
15 J9W 0.9082
16 ZB1 0.9072
17 4ME 0.9064
18 1U1 0.9057
19 PRZ 0.9049
20 0F9 0.9048
21 BTY 0.9036
22 HQD 0.9032
23 FLV 0.9031
24 6VD 0.9028
25 YQA 0.9026
26 DNC 0.9021
27 8IG 0.9020
28 GCS 0.9020
29 AZ9 0.9019
30 ONR 0.9019
31 NSG 0.9017
32 GNL 0.9017
33 4HC 0.9016
34 QAT 0.9015
35 CTS 0.9014
36 5JQ 0.9013
37 CBF 0.9013
38 GZ8 0.9013
39 AJ2 0.9010
40 0N7 0.9008
41 QAS 0.9000
42 APZ 0.8996
43 2ZQ 0.8996
44 AZ8 0.8989
45 5JL 0.8988
46 BK9 0.8987
47 7ZE 0.8985
48 M6N 0.8980
49 KJU 0.8976
50 NGO 0.8975
51 MEW 0.8967
52 4TU 0.8966
53 PE0 0.8963
54 M1Q 0.8959
55 Z5P 0.8956
56 GAL 0.8955
57 VK3 0.8953
58 7VS 0.8952
59 AQO 0.8948
60 KIB 0.8948
61 3MG 0.8948
62 J9Q 0.8944
63 M1H 0.8943
64 UFO 0.8941
65 7NI 0.8941
66 M0Q 0.8938
67 2FY 0.8937
68 RXA 0.8935
69 OMD 0.8934
70 091 0.8934
71 O2A 0.8933
72 MUA 0.8932
73 QQQ 0.8930
74 1X7 0.8923
75 XAN 0.8921
76 97T 0.8921
77 5WY 0.8919
78 60Q 0.8918
79 M0W 0.8918
80 209 0.8918
81 H33 0.8917
82 GTL 0.8912
83 PHT 0.8912
84 NQ 0.8910
85 G3F 0.8909
86 AKH 0.8906
87 DNF 0.8905
88 PEY 0.8905
89 ZZ8 0.8902
90 Q24 0.8900
91 9AP 0.8900
92 7ME 0.8900
93 ROI 0.8899
94 LSA 0.8898
95 GLA 0.8897
96 GHM 0.8897
97 LDR 0.8895
98 Q6T 0.8893
99 M5K 0.8892
100 KYA 0.8892
101 K3Q 0.8891
102 49O 0.8890
103 DBJ 0.8890
104 CKA 0.8888
105 QX4 0.8888
106 MO8 0.8888
107 DX3 0.8886
108 QPR 0.8885
109 92P 0.8883
110 SHA 0.8881
111 MWP 0.8880
112 NOJ 0.8878
113 EA1 0.8876
114 ICO 0.8876
115 A7W 0.8874
116 X09 0.8874
117 CKU 0.8873
118 HLZ 0.8872
119 NAG 0.8871
120 5NS 0.8871
121 226 0.8871
122 YH7 0.8870
123 KT7 0.8869
124 DIN 0.8864
125 LI6 0.8864
126 GUN 0.8861
127 INE 0.8860
128 1AL 0.8857
129 HLD 0.8857
130 8XQ 0.8857
131 141 0.8855
132 UAN 0.8855
133 NVU 0.8855
134 GLT 0.8854
135 AIN 0.8854
136 OTD 0.8853
137 MRW 0.8853
138 KLW 0.8852
139 BMA 0.8852
140 TXW 0.8850
141 AZA 0.8849
142 5GU 0.8849
143 C2Y 0.8848
144 NTM 0.8843
145 8NX 0.8843
146 8GK 0.8843
147 9KT 0.8837
148 MVN 0.8836
149 F1A 0.8836
150 0FO 0.8836
151 MS9 0.8835
152 7FF 0.8834
153 V6F 0.8833
154 9DG 0.8833
155 MVL 0.8832
156 DQU 0.8830
157 Q71 0.8829
158 LGC 0.8826
159 M5N 0.8825
160 IGA 0.8825
161 NID 0.8824
162 DOB 0.8824
163 MB1 0.8822
164 X05 0.8822
165 7MK 0.8820
166 8VN 0.8820
167 FLC 0.8816
168 CIT 0.8816
169 44V 0.8815
170 0GZ 0.8814
171 5NE 0.8814
172 7WR 0.8814
173 NLA 0.8814
174 GTQ 0.8813
175 2H5 0.8812
176 2LY 0.8812
177 FHN 0.8810
178 EYK 0.8809
179 42C 0.8809
180 CWJ 0.8807
181 DBX 0.8806
182 5CU 0.8805
183 5FN 0.8805
184 VNL 0.8804
185 FOT 0.8803
186 FA0 0.8803
187 M1E 0.8802
188 CFA 0.8802
189 CSN 0.8801
190 EUG 0.8801
191 JR2 0.8800
192 G1P 0.8799
193 5RG 0.8799
194 HNQ 0.8798
195 AH8 0.8797
196 AZG 0.8797
197 LZ2 0.8796
198 5RN 0.8794
199 SRO 0.8793
200 I3A 0.8793
201 V55 0.8793
202 PDC 0.8791
203 BDP 0.8791
204 G2F 0.8791
205 7B3 0.8790
206 9TZ 0.8790
207 NCD 0.8789
208 I6G 0.8789
209 IJZ 0.8787
210 EVA 0.8787
211 JTH 0.8786
212 X8D 0.8785
213 1XM 0.8784
214 SWA 0.8783
215 30G 0.8783
216 MAN 0.8782
217 AMG 0.8782
218 52C 0.8780
219 CFP 0.8779
220 ODO 0.8779
221 6BL 0.8777
222 WOO 0.8776
223 2CG 0.8775
224 DNA 0.8774
225 7I2 0.8774
226 7CT 0.8774
227 5OB 0.8774
228 12B 0.8773
229 5M0 0.8773
230 Q88 0.8772
231 II6 0.8772
232 DRL 0.8771
233 A2F 0.8771
234 HBO 0.8770
235 HXX 0.8770
236 HTP 0.8769
237 GCU 0.8768
238 KIF 0.8767
239 3R6 0.8767
240 5VJ 0.8765
241 PFL 0.8765
242 2ZM 0.8765
243 XHP 0.8762
244 CWM 0.8762
245 VXX 0.8762
246 2AK 0.8761
247 AY4 0.8759
248 6AP 0.8758
249 PXL 0.8758
250 290 0.8757
251 6R8 0.8757
252 3BU 0.8757
253 GCO 0.8756
254 D07 0.8755
255 DX4 0.8754
256 4M0 0.8754
257 149 0.8754
258 2FQ 0.8753
259 HQJ 0.8753
260 23J 0.8751
261 NTZ 0.8751
262 54G 0.8751
263 F12 0.8750
264 EV0 0.8750
265 PX7 0.8750
266 8G0 0.8749
267 20J 0.8749
268 SVD 0.8749
269 4KL 0.8748
270 2FG 0.8747
271 2KA 0.8747
272 KBG 0.8746
273 F0J 0.8744
274 7MX 0.8743
275 293 0.8743
276 3NY 0.8743
277 B5D 0.8742
278 ZWZ 0.8742
279 FBG 0.8741
280 LT8 0.8741
281 6XI 0.8739
282 BPU 0.8738
283 SXS 0.8737
284 LT3 0.8737
285 8WT 0.8736
286 3Z8 0.8735
287 3IT 0.8734
288 G12 0.8733
289 BOA 0.8733
290 9FL 0.8732
291 495 0.8731
292 BHA 0.8731
293 EMZ 0.8731
294 GOG 0.8730
295 TEP 0.8729
296 UNC 0.8729
297 6NT 0.8729
298 8ZE 0.8728
299 15E 0.8727
300 SHG 0.8726
301 3TJ 0.8726
302 GV9 0.8726
303 5PX 0.8725
304 NGT 0.8724
305 JG8 0.8723
306 X0W 0.8723
307 N2I 0.8722
308 ALL 0.8722
309 HA5 0.8721
310 1KP 0.8721
311 IOS 0.8721
312 2J9 0.8720
313 UEG 0.8720
314 A29 0.8720
315 JP2 0.8720
316 ES0 0.8720
317 GDE 0.8719
318 B60 0.8718
319 GZL 0.8716
320 FDB 0.8716
321 GTR 0.8715
322 MT8 0.8714
323 4HM 0.8714
324 15N 0.8714
325 TWO 0.8713
326 MBG 0.8713
327 BZ3 0.8712
328 Q7A 0.8711
329 PH2 0.8710
330 0P6 0.8709
331 EN1 0.8709
332 FUD 0.8708
333 PQK 0.8708
334 B62 0.8708
335 4AA 0.8708
336 TOF 0.8707
337 HA7 0.8706
338 94W 0.8706
339 C2U 0.8706
340 R9Y 0.8705
341 GIV 0.8705
342 44W 0.8704
343 MAQ 0.8704
344 JKZ 0.8703
345 8WO 0.8703
346 6ME 0.8702
347 IV2 0.8701
348 F31 0.8701
349 6NI 0.8701
350 3A9 0.8700
351 3PF 0.8699
352 M2K 0.8698
353 MQB 0.8698
354 GCB 0.8698
355 ICT 0.8698
356 PJW 0.8696
357 BZJ 0.8696
358 QMS 0.8696
359 3MB 0.8696
360 OVM 0.8695
361 5NU 0.8694
362 CLZ 0.8693
363 BEA 0.8693
364 8S0 0.8693
365 3HA 0.8693
366 M4E 0.8692
367 0JD 0.8691
368 DHK 0.8691
369 28N 0.8691
370 3F0 0.8691
371 TT4 0.8691
372 GF1 0.8691
373 CKX 0.8688
374 ORO 0.8685
375 H5B 0.8685
376 PXM 0.8684
377 GT0 0.8683
378 G5V 0.8683
379 PFB 0.8682
380 MHK 0.8681
381 NDH 0.8680
382 OTW 0.8680
383 PYQ 0.8679
384 61O 0.8679
385 1F1 0.8679
386 7HQ 0.8678
387 B57 0.8677
388 CTL 0.8676
389 4NO 0.8675
390 3DM 0.8674
391 0CU 0.8673
392 9MG 0.8673
393 0HN 0.8673
394 BNT 0.8672
395 0W8 0.8671
396 FE DB1 0.8671
397 ES2 0.8671
398 TTY 0.8669
399 6M4 0.8669
400 YIO 0.8668
401 XQK 0.8667
402 KIA 0.8666
403 2D0 0.8666
404 5MK 0.8665
405 NLQ 0.8665
406 BCU 0.8665
407 1A7 0.8665
408 L5V 0.8663
409 5QY 0.8662
410 ABI 0.8660
411 4JT 0.8660
412 IAC 0.8660
413 G1O 0.8658
414 GIM 0.8658
415 FDR 0.8658
416 5NI 0.8657
417 0HO 0.8657
418 MT0 0.8654
419 BRV 0.8652
420 7M6 0.8650
421 DA4 0.8650
422 2JK 0.8648
423 GNV 0.8647
424 TTL 0.8644
425 DIE 0.8643
426 2AL 0.8642
427 MS0 0.8641
428 PRF 0.8641
429 FDK 0.8640
430 FH2 0.8639
431 E7Z 0.8639
432 OXC 0.8638
433 9X5 0.8634
434 549 0.8632
435 W81 0.8632
436 PD2 0.8629
437 NBG 0.8628
438 IPB 0.8628
439 4XV 0.8627
440 K32 0.8626
441 9PY 0.8626
442 RM1 0.8624
443 HJP 0.8624
444 JUG 0.8624
445 AEZ 0.8621
446 MAJ 0.8619
447 AX3 0.8618
448 5QX 0.8617
449 0XT 0.8615
450 06B 0.8613
451 680 0.8612
452 MCO 0.8610
453 JTA 0.8610
454 EJZ 0.8610
455 1GN 0.8609
456 FA3 0.8607
457 15L 0.8604
458 KUF 0.8602
459 0LH 0.8601
460 DPZ 0.8600
461 7UC 0.8600
462 SF6 0.8600
463 COU 0.8599
464 5XC 0.8599
465 2ED 0.8597
466 SYR 0.8596
467 7D2 0.8595
468 4XS 0.8595
469 J9T 0.8594
470 DOR 0.8591
471 PQ0 0.8590
472 DEE 0.8589
473 MMA 0.8588
474 2D3 0.8587
475 F69 0.8587
476 H42 0.8585
477 1P8 0.8584
478 D1X 0.8583
479 THA 0.8576
480 535 0.8574
481 TSS 0.8573
482 M6Z 0.8572
483 DIU 0.8571
484 CFF 0.8570
485 9R5 0.8570
486 QSH 0.8565
487 2SX 0.8560
488 NDM 0.8560
489 0GY 0.8558
490 HIS 0.8557
491 MT5 0.8556
492 ASC 0.8556
493 2F6 0.8555
494 OCH 0.8548
495 Q02 0.8548
496 LYL 0.8547
497 OW4 0.8547
498 TQU 0.8546
499 4AV 0.8544
500 XX3 0.8541
501 SX1 0.8541
502 463 0.8540
503 SR4 0.8535
504 03V 0.8524
505 IBM 0.8520
506 5OF 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HDN; Ligand: FZB; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 6hdn.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4XUB 43D 27.3504
2 6HAZ FX5 27.6423
3 6HAZ FX5 27.6423
4 6DF7 G9V 30.7692
5 6DF7 G9V 30.7692
6 6J3O B4L 30.7692
7 6J3P B8O 39.2308
8 6J3P B8O 39.2308
9 5MG2 7M8 40
10 5IGL BMF 46.9231
11 5MLJ 9ST 50
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