Receptor
PDB id Resolution Class Description Source Keywords
7BPY 2.09 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF HUMAN PPARALPHA LIGAND BINDING DOMAIN-CLO ACID-SRC1 COACTIVATOR PEPTIDE CO-CRYSTALS OBTAINED BY DELIPA ND CO-CRYSTALLIZATION HOMO SAPIENS NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX PPAR TRANSCRIPTIO
Ref.: PPAR ALPHA LIGAND-BINDING DOMAIN STRUCTURES WITH EN FATTY ACIDS AND FIBRATES. ISCIENCE V. 23 01727 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E0O C:501;
A:502;
A:501;
C:502;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
214.646 C10 H11 Cl O3 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7BQ2 1.52 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF HUMAN PPARALPHA LIGAND BINDING DOMAIN-PEM SRC1 COACTIVATOR PEPTIDE CO-CRYSTALS OBTAINED BY SOAKING HOMO SAPIENS NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX PPAR TRANSCRIPTIO
Ref.: PPAR ALPHA LIGAND-BINDING DOMAIN STRUCTURES WITH EN FATTY ACIDS AND FIBRATES. ISCIENCE V. 23 01727 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
9 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
10 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
11 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
12 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
13 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
14 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
15 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
16 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
17 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
18 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
19 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
20 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
21 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
22 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
23 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
24 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
9 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
10 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
11 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
12 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
13 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
14 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
15 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
16 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
17 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
18 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
19 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
20 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
21 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
22 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
23 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
24 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E0O; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 E0O 1 1
2 F5A 0.697674 0.866667
3 C5F 0.531915 0.866667
4 65W 0.4 0.709677
Similar Ligands (3D)
Ligand no: 1; Ligand: E0O; Similar ligands found: 436
No: Ligand Similarity coefficient
1 R9J 0.9903
2 TYR 0.9600
3 ISA 0.9570
4 PHI 0.9527
5 4BF 0.9513
6 ENO 0.9487
7 EN1 0.9483
8 DTY 0.9472
9 FHC 0.9459
10 PFF 0.9434
11 2UB 0.9426
12 TYC 0.9423
13 RQD 0.9374
14 TYE 0.9343
15 HFA 0.9341
16 Y4L 0.9338
17 PHE 0.9331
18 HIC 0.9329
19 4CF 0.9329
20 HNK 0.9308
21 AHC 0.9298
22 0A1 0.9290
23 B3U 0.9284
24 2B4 0.9280
25 GWM 0.9270
26 YOF 0.9265
27 DPN 0.9263
28 PPY 0.9262
29 NFA 0.9262
30 DAH 0.9255
31 MMS 0.9240
32 PPT 0.9224
33 HIS 0.9224
34 PH3 0.9215
35 50C 0.9213
36 IYR 0.9211
37 0A9 0.9203
38 HWD 0.9193
39 BRH 0.9186
40 DCZ 0.9179
41 LDC 0.9164
42 HNL 0.9150
43 CPZ 0.9148
44 HF2 0.9147
45 IPO 0.9134
46 YIE 0.9133
47 DUR 0.9131
48 9B3 0.9129
49 HHH 0.9121
50 MSR 0.9120
51 THU 0.9119
52 LTT 0.9098
53 1Z6 0.9093
54 PIR 0.9085
55 JZA 0.9083
56 FTV 0.9077
57 QBS 0.9075
58 HNM 0.9071
59 S2P 0.9067
60 SHI 0.9064
61 BTM 0.9062
62 HPP 0.9052
63 AR3 0.9052
64 TIH 0.9051
65 K7M 0.9050
66 APG 0.9046
67 92G 0.9041
68 HCI 0.9040
69 DXG 0.9038
70 AVI 0.9032
71 36Y 0.9031
72 GT4 0.9031
73 J4K 0.9028
74 CWD 0.9026
75 3CR 0.9025
76 RA7 0.9021
77 EQW 0.9021
78 GVG 0.9020
79 1FD 0.9015
80 KTJ 0.9013
81 HXY 0.9012
82 BNL 0.9010
83 2C2 0.9010
84 ZEB 0.9007
85 4VY 0.9004
86 UN1 0.9002
87 M74 0.9001
88 FWD 0.9001
89 K80 0.8998
90 HJH 0.8996
91 3QM 0.8996
92 IWT 0.8995
93 TYU 0.8992
94 4AF 0.8990
95 2LT 0.8988
96 4FP 0.8988
97 TRP 0.8987
98 HHI 0.8982
99 DHC 0.8980
100 MP5 0.8976
101 L22 0.8972
102 BWD 0.8972
103 CTN 0.8971
104 C1M 0.8970
105 FF3 0.8966
106 S0W 0.8966
107 SOJ 0.8962
108 15E 0.8952
109 HC4 0.8950
110 F90 0.8947
111 PUE 0.8946
112 33S 0.8940
113 CFA 0.8939
114 PF1 0.8937
115 RLG 0.8935
116 CXP 0.8934
117 UA5 0.8933
118 B40 0.8929
119 T2D 0.8927
120 88L 0.8927
121 DHI 0.8926
122 N2Y 0.8925
123 SWX 0.8924
124 R2P 0.8922
125 DYT 0.8921
126 YPN 0.8921
127 3TC 0.8920
128 DDU 0.8920
129 M4S 0.8918
130 LGT 0.8917
131 TYL 0.8914
132 78U 0.8913
133 HSO 0.8911
134 XK0 0.8910
135 URI 0.8909
136 LLH 0.8908
137 DX3 0.8907
138 3VW 0.8907
139 ID2 0.8905
140 QMP 0.8905
141 THM 0.8904
142 HNH 0.8902
143 54Z 0.8900
144 P58 0.8898
145 MAJ 0.8898
146 GLR 0.8895
147 BZJ 0.8894
148 FPL 0.8889
149 HX4 0.8888
150 JAH 0.8888
151 56D 0.8888
152 IWD 0.8888
153 JF6 0.8886
154 QUS 0.8885
155 ZIQ 0.8884
156 URD 0.8883
157 TZF 0.8883
158 M6H 0.8883
159 ARG 0.8879
160 36M 0.8875
161 AEG 0.8875
162 A29 0.8875
163 TSU 0.8873
164 PO6 0.8872
165 PMF 0.8869
166 M3H 0.8869
167 1VK 0.8868
168 LVD 0.8868
169 3PF 0.8867
170 CS2 0.8866
171 A5H 0.8866
172 XDK 0.8864
173 SNU 0.8864
174 7Q1 0.8863
175 S0E 0.8861
176 B85 0.8860
177 4HP 0.8859
178 2QC 0.8858
179 6SD 0.8856
180 GCO 0.8856
181 1KN 0.8852
182 4LW 0.8852
183 5BT 0.8850
184 F4K 0.8850
185 0BP 0.8847
186 MPV 0.8846
187 ANU 0.8845
188 5LA 0.8844
189 FK8 0.8843
190 UNJ 0.8839
191 PQT 0.8837
192 SMN 0.8835
193 3IL 0.8834
194 8U3 0.8832
195 7UZ 0.8832
196 B86 0.8830
197 C82 0.8829
198 GEO 0.8827
199 0HO 0.8827
200 4NP 0.8825
201 LLT 0.8823
202 AHN 0.8822
203 4V2 0.8821
204 P9E 0.8820
205 1BN 0.8819
206 3ZB 0.8819
207 HGA 0.8817
208 SAN 0.8816
209 5GU 0.8814
210 36E 0.8814
211 MTL 0.8813
212 P4F 0.8812
213 RUY 0.8811
214 SQ7 0.8810
215 9FL 0.8805
216 4J8 0.8804
217 OOG 0.8804
218 MJ5 0.8803
219 0DN 0.8802
220 SQ4 0.8802
221 4MB 0.8801
222 NCT 0.8800
223 6KT 0.8800
224 MCY 0.8797
225 XIZ 0.8795
226 R20 0.8794
227 GGB 0.8792
228 7VP 0.8792
229 1A7 0.8790
230 FBS 0.8789
231 Q02 0.8788
232 4ZD 0.8787
233 K6H 0.8784
234 1WC 0.8783
235 0JD 0.8782
236 428 0.8779
237 KJU 0.8777
238 CSN 0.8776
239 DTR 0.8776
240 TT4 0.8776
241 4JC 0.8776
242 1SA 0.8774
243 6C5 0.8772
244 PIM 0.8771
245 XRX 0.8771
246 CH8 0.8771
247 PJW 0.8770
248 9UL 0.8770
249 X0V 0.8770
250 BZ2 0.8769
251 3W8 0.8768
252 ANN 0.8764
253 SOR 0.8762
254 K7H 0.8759
255 4PN 0.8754
256 2F6 0.8754
257 BZE 0.8753
258 ICB 0.8750
259 9RW 0.8749
260 X0U 0.8747
261 AMS 0.8745
262 6TZ 0.8745
263 HNT 0.8742
264 JAW 0.8742
265 W29 0.8742
266 2ZM 0.8740
267 4Z9 0.8740
268 D48 0.8740
269 5QY 0.8739
270 HQJ 0.8739
271 J9Q 0.8738
272 4NS 0.8737
273 CTD 0.8733
274 AVJ 0.8732
275 9RH 0.8732
276 0HN 0.8730
277 ABI 0.8730
278 PIY 0.8727
279 OTR 0.8727
280 QME 0.8727
281 FZM 0.8726
282 ITW 0.8725
283 CTE 0.8724
284 3QV 0.8723
285 M5H 0.8723
286 4BY 0.8721
287 1F1 0.8719
288 MCO 0.8717
289 EYJ 0.8717
290 RAT 0.8717
291 FUD 0.8716
292 C53 0.8712
293 HX8 0.8712
294 3PG 0.8711
295 SAF 0.8711
296 AAS 0.8711
297 FCR 0.8710
298 Q06 0.8710
299 RMN 0.8709
300 ONL 0.8707
301 3NY 0.8706
302 EVF 0.8706
303 5TT 0.8704
304 ROI 0.8703
305 6NT 0.8702
306 DHY 0.8701
307 KYN 0.8701
308 I3E 0.8701
309 41K 0.8700
310 API 0.8700
311 EUE 0.8698
312 BSA 0.8696
313 173 0.8696
314 BPY 0.8695
315 1XA 0.8694
316 XDE 0.8693
317 8OZ 0.8689
318 3A9 0.8688
319 AZM 0.8688
320 3YP 0.8687
321 5O5 0.8686
322 EKZ 0.8686
323 CK2 0.8686
324 F52 0.8685
325 HPS 0.8685
326 3C4 0.8684
327 GLU 0.8683
328 363 0.8683
329 NFM 0.8683
330 5GV 0.8683
331 M72 0.8682
332 X48 0.8682
333 2TU 0.8681
334 CH9 0.8678
335 9R5 0.8678
336 6NI 0.8677
337 S7J 0.8677
338 61M 0.8676
339 N3W 0.8676
340 E4P 0.8676
341 5NI 0.8675
342 JB8 0.8674
343 15N 0.8674
344 4SX 0.8673
345 IAC 0.8673
346 HDH 0.8673
347 46P 0.8672
348 9ZE 0.8670
349 WS7 0.8669
350 A9P 0.8668
351 A7Q 0.8668
352 SV4 0.8668
353 4TU 0.8668
354 GRO 0.8665
355 TZM 0.8665
356 JRB 0.8665
357 Q03 0.8664
358 4I8 0.8664
359 SKF 0.8662
360 M3E 0.8662
361 GLO 0.8660
362 52C 0.8660
363 JDN 0.8659
364 3D1 0.8658
365 LR8 0.8656
366 1L5 0.8656
367 P7Y 0.8655
368 M5E 0.8654
369 KBZ 0.8654
370 HBO 0.8653
371 YZM 0.8650
372 J9N 0.8650
373 5VL 0.8648
374 ODO 0.8648
375 54F 0.8645
376 8WO 0.8642
377 4NZ 0.8641
378 X11 0.8641
379 23J 0.8638
380 DHZ 0.8637
381 F4E 0.8637
382 97T 0.8636
383 EXD 0.8632
384 FBF 0.8631
385 B41 0.8630
386 492 0.8629
387 5AD 0.8628
388 4P5 0.8627
389 MES 0.8625
390 GLN 0.8621
391 LFC 0.8620
392 L13 0.8620
393 657 0.8614
394 0OC 0.8611
395 UUA 0.8610
396 L99 0.8609
397 P80 0.8607
398 M45 0.8604
399 SYM 0.8602
400 BPW 0.8600
401 ZEC 0.8599
402 AHU 0.8598
403 8NB 0.8596
404 4WL 0.8596
405 XRS 0.8595
406 BP7 0.8593
407 1KP 0.8589
408 DTE 0.8588
409 S7A 0.8587
410 SDF 0.8586
411 EGR 0.8582
412 GF4 0.8582
413 PAC 0.8580
414 AN3 0.8575
415 9W5 0.8571
416 152 0.8570
417 J0Z 0.8569
418 LT2 0.8569
419 KW8 0.8568
420 LPK 0.8567
421 4ZA 0.8567
422 SYV 0.8564
423 PAU 0.8562
424 4JQ 0.8561
425 IOS 0.8557
426 ETV 0.8554
427 3QO 0.8551
428 4BZ 0.8550
429 CC5 0.8550
430 JD7 0.8548
431 DGL 0.8546
432 3VQ 0.8544
433 S24 0.8540
434 N2Z 0.8539
435 E5X 0.8524
436 URO 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7BQ2; Ligand: P7F; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 7bq2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.7451
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