Receptor
PDB id Resolution Class Description Source Keywords
4MG9 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BUTYLP HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND FUNCTIONAL PROFILING OF ENVIRONMENTA FOR ESTROGEN RECEPTORS. ENVIRON.HEALTH PERSPECT. V. 122 1306 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
27K A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
194.227 C11 H14 O3 CCCCO...
GOL A:602;
B:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MG9 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BUTYLP HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND FUNCTIONAL PROFILING OF ENVIRONMENTA FOR ESTROGEN RECEPTORS. ENVIRON.HEALTH PERSPECT. V. 122 1306 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 27K; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 27K 1 1
2 36M 0.725 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: 27K; Similar ligands found: 695
No: Ligand Similarity coefficient
1 8YH 0.9872
2 HNM 0.9789
3 HL6 0.9548
4 7KE 0.9499
5 SAZ 0.9455
6 BSA 0.9373
7 GOE 0.9369
8 A7H 0.9352
9 D8Q 0.9346
10 6ZX 0.9337
11 D2G 0.9334
12 9VZ 0.9319
13 1FE 0.9314
14 6N4 0.9312
15 E3X 0.9310
16 A98 0.9294
17 QIV 0.9285
18 P7V 0.9269
19 5O6 0.9264
20 J1K 0.9236
21 KLS 0.9235
22 B1J 0.9234
23 EYY 0.9230
24 4YZ 0.9221
25 PUE 0.9208
26 BVS 0.9203
27 EYJ 0.9201
28 4I8 0.9200
29 HC4 0.9196
30 D1G 0.9193
31 TYE 0.9187
32 D3G 0.9184
33 4HB 0.9183
34 0K7 0.9167
35 AJ1 0.9164
36 MD6 0.9155
37 3N0 0.9152
38 NK5 0.9146
39 D1Y 0.9145
40 6MW 0.9145
41 2PK 0.9144
42 S0F 0.9144
43 52F 0.9143
44 F90 0.9143
45 1HR 0.9139
46 Y3L 0.9132
47 EQA 0.9130
48 B41 0.9129
49 N1E 0.9127
50 AJG 0.9125
51 ZE7 0.9125
52 2PV 0.9123
53 M78 0.9116
54 DBE 0.9114
55 7FU 0.9114
56 XDE 0.9114
57 ALE 0.9114
58 795 0.9108
59 PCS 0.9105
60 2QC 0.9105
61 0XR 0.9104
62 YZ9 0.9100
63 L03 0.9100
64 SWX 0.9099
65 22F 0.9095
66 ET0 0.9095
67 2FX 0.9094
68 1Q2 0.9093
69 S0A 0.9091
70 0NX 0.9091
71 3C5 0.9090
72 TYR 0.9089
73 8CC 0.9089
74 N9M 0.9088
75 F63 0.9086
76 HDI 0.9085
77 H4E 0.9082
78 M4N 0.9082
79 A9B 0.9081
80 EN1 0.9080
81 EUH 0.9078
82 0QA 0.9070
83 JBZ 0.9068
84 FCW 0.9066
85 6SD 0.9066
86 HPP 0.9066
87 GO2 0.9065
88 92G 0.9062
89 RA7 0.9061
90 YE6 0.9060
91 GB5 0.9059
92 SYE 0.9056
93 9BF 0.9056
94 XI7 0.9055
95 3S9 0.9054
96 IOP 0.9050
97 CX4 0.9050
98 SX2 0.9049
99 PH3 0.9047
100 LVD 0.9047
101 4BX 0.9046
102 8XL 0.9045
103 3VS 0.9042
104 613 0.9039
105 PPN 0.9038
106 JA5 0.9036
107 TPM 0.9036
108 X6W 0.9034
109 ZEC 0.9034
110 I2E 0.9033
111 K7H 0.9033
112 KWV 0.9032
113 3VQ 0.9031
114 PPT 0.9029
115 6L6 0.9028
116 JAH 0.9028
117 KMY 0.9027
118 3SU 0.9027
119 ENG 0.9026
120 856 0.9026
121 SJK 0.9026
122 ZZA 0.9025
123 ODK 0.9024
124 RSV 0.9024
125 5TO 0.9023
126 DTR 0.9022
127 GHQ 0.9022
128 OA1 0.9021
129 N4E 0.9021
130 OLU 0.9019
131 G14 0.9016
132 F4K 0.9013
133 1EB 0.9013
134 LEL 0.9012
135 3R4 0.9010
136 IQ5 0.9010
137 3GZ 0.9009
138 SRO 0.9007
139 5C1 0.9007
140 BQ2 0.9005
141 NAL 0.9003
142 4CN 0.9003
143 PBN 0.9001
144 GVY 0.9001
145 RPN 0.9000
146 OQC 0.8997
147 4AU 0.8996
148 LR8 0.8995
149 3H2 0.8994
150 M2C 0.8994
151 5TT 0.8994
152 6FG 0.8992
153 KYN 0.8991
154 MKN 0.8991
155 1XS 0.8990
156 IAC 0.8990
157 0OY 0.8989
158 5LD 0.8989
159 90G 0.8989
160 4FE 0.8987
161 FT6 0.8986
162 J4K 0.8984
163 DHC 0.8984
164 QME 0.8983
165 SB7 0.8983
166 1QP 0.8982
167 DVK 0.8982
168 JVD 0.8982
169 1A5 0.8981
170 4FC 0.8981
171 657 0.8979
172 535 0.8979
173 ENO 0.8976
174 EUE 0.8976
175 X0U 0.8976
176 RDV 0.8975
177 XCG 0.8975
178 HMZ 0.8974
179 S1D 0.8974
180 HXY 0.8973
181 7MW 0.8973
182 J6W 0.8971
183 T03 0.8970
184 1L5 0.8970
185 5VU 0.8969
186 EYV 0.8968
187 ZHA 0.8967
188 68B 0.8965
189 EV3 0.8964
190 TMG 0.8962
191 CXH 0.8962
192 FER 0.8961
193 YIH 0.8956
194 5O5 0.8956
195 94W 0.8955
196 3IB 0.8950
197 MMJ 0.8949
198 3TC 0.8947
199 MGB 0.8946
200 S0D 0.8944
201 QH3 0.8942
202 A5Q 0.8942
203 S7G 0.8940
204 JGY 0.8938
205 S8P 0.8938
206 NFZ 0.8938
207 6C5 0.8937
208 A6Z 0.8937
209 1BW 0.8936
210 XRS 0.8935
211 9NB 0.8934
212 TRP 0.8934
213 YPN 0.8934
214 AVA 0.8934
215 EV2 0.8933
216 14N 0.8933
217 7O4 0.8932
218 YZM 0.8931
219 BZM 0.8931
220 FHV 0.8931
221 TCR 0.8931
222 SOJ 0.8931
223 6KT 0.8930
224 EGR 0.8930
225 HPX 0.8929
226 1Q1 0.8929
227 FZ3 0.8927
228 DTY 0.8927
229 NPS 0.8926
230 0ON 0.8926
231 3XH 0.8925
232 6DH 0.8925
233 HWH 0.8925
234 2P3 0.8924
235 AES 0.8924
236 YF3 0.8922
237 8V8 0.8921
238 ITE 0.8921
239 P81 0.8920
240 7EH 0.8920
241 5SJ 0.8919
242 2JX 0.8919
243 TXW 0.8918
244 A6W 0.8918
245 4UM 0.8915
246 5H6 0.8913
247 5WN 0.8913
248 ML1 0.8911
249 60L 0.8911
250 0UL 0.8911
251 5PV 0.8910
252 LTT 0.8909
253 3VX 0.8909
254 RZ0 0.8909
255 TID 0.8909
256 0LO 0.8909
257 LO1 0.8908
258 FF2 0.8907
259 61M 0.8907
260 IN2 0.8905
261 848 0.8905
262 GNR 0.8904
263 6P3 0.8904
264 4BL 0.8903
265 7PJ 0.8902
266 3VW 0.8898
267 HRM 0.8898
268 Y4L 0.8895
269 3W3 0.8895
270 4VY 0.8894
271 72D 0.8894
272 CWJ 0.8893
273 36Y 0.8893
274 3W6 0.8892
275 XEN 0.8891
276 LZ5 0.8891
277 28A 0.8890
278 EEK 0.8887
279 N91 0.8886
280 BVA 0.8886
281 S0W 0.8885
282 L1T 0.8879
283 4BY 0.8878
284 HLP 0.8877
285 9KZ 0.8877
286 3D3 0.8877
287 VBC 0.8877
288 HRG 0.8872
289 C53 0.8871
290 N7I 0.8871
291 WA1 0.8870
292 D25 0.8870
293 QBP 0.8869
294 GO8 0.8867
295 BC5 0.8866
296 HH6 0.8866
297 5DL 0.8865
298 I3E 0.8864
299 1PS 0.8864
300 RCV 0.8863
301 VC3 0.8862
302 S98 0.8862
303 0H9 0.8858
304 80G 0.8858
305 C4E 0.8857
306 2WU 0.8857
307 AZM 0.8856
308 3ZB 0.8855
309 N9J 0.8853
310 00G 0.8853
311 HNT 0.8852
312 ZEA 0.8849
313 492 0.8849
314 AHC 0.8849
315 CPZ 0.8849
316 AMR 0.8848
317 KU1 0.8847
318 SJR 0.8847
319 6C4 0.8845
320 FMQ 0.8844
321 K3D 0.8844
322 363 0.8842
323 EZL 0.8842
324 KWQ 0.8841
325 K82 0.8840
326 JPQ 0.8839
327 GT4 0.8836
328 N2I 0.8835
329 D9Z 0.8835
330 IPO 0.8834
331 JSX 0.8832
332 S7D 0.8832
333 ERZ 0.8831
334 LOT 0.8831
335 AWE 0.8830
336 4ZD 0.8829
337 P9E 0.8828
338 CFA 0.8828
339 5TY 0.8827
340 HBI 0.8827
341 428 0.8826
342 IWT 0.8825
343 MFY 0.8825
344 0DF 0.8825
345 JOV 0.8825
346 IJ4 0.8822
347 YTZ 0.8822
348 M3C 0.8821
349 0FR 0.8820
350 11X 0.8820
351 PIQ 0.8820
352 GCO 0.8819
353 KPV 0.8818
354 FCD 0.8817
355 PFF 0.8815
356 3EB 0.8815
357 Q8G 0.8815
358 G30 0.8815
359 K80 0.8815
360 H4B 0.8814
361 C82 0.8812
362 A5H 0.8812
363 D26 0.8811
364 NEO 0.8811
365 MXD 0.8810
366 3N1 0.8810
367 4NP 0.8808
368 NAG 0.8807
369 BPW 0.8806
370 J38 0.8806
371 7AP 0.8806
372 6FB 0.8805
373 4EU 0.8805
374 LR2 0.8804
375 CUQ 0.8804
376 KWH 0.8804
377 ZIP 0.8803
378 MUX 0.8802
379 8D6 0.8801
380 DAH 0.8800
381 VD9 0.8796
382 P1J 0.8795
383 PNP 0.8794
384 4CF 0.8794
385 Q0K 0.8794
386 LTN 0.8792
387 IJ6 0.8792
388 OJD 0.8791
389 YE7 0.8791
390 4Z1 0.8791
391 F6R 0.8790
392 PHE 0.8788
393 GGG 0.8788
394 B15 0.8788
395 T1N 0.8787
396 MUK 0.8787
397 E9S 0.8787
398 TEF 0.8786
399 A5E 0.8785
400 S0E 0.8784
401 OHJ 0.8784
402 JMG 0.8783
403 UNJ 0.8782
404 ITW 0.8782
405 TSR 0.8781
406 LL2 0.8778
407 4AB 0.8777
408 L07 0.8777
409 6J5 0.8777
410 ETV 0.8776
411 90M 0.8775
412 GB4 0.8775
413 NIY 0.8775
414 FZM 0.8775
415 Z25 0.8774
416 9R5 0.8773
417 4XF 0.8773
418 HAR 0.8771
419 8RK 0.8771
420 9ZE 0.8771
421 4Z9 0.8769
422 IOS 0.8768
423 RAY 0.8767
424 L02 0.8767
425 1AJ 0.8766
426 HL4 0.8766
427 QBM 0.8764
428 F02 0.8764
429 EQW 0.8764
430 C0W 0.8763
431 L15 0.8762
432 4TB 0.8762
433 H2B 0.8761
434 ARG 0.8759
435 EGV 0.8759
436 STX 0.8758
437 WV7 0.8758
438 7MX 0.8758
439 KLV 0.8757
440 L1O 0.8757
441 0A1 0.8757
442 YI6 0.8757
443 3NF 0.8756
444 JXQ 0.8755
445 L2K 0.8755
446 C9M 0.8755
447 6C8 0.8754
448 BIO 0.8753
449 20N 0.8753
450 4Z3 0.8753
451 E7S 0.8752
452 IBP 0.8751
453 6C9 0.8751
454 GNW 0.8751
455 0J5 0.8750
456 CTE 0.8750
457 5GT 0.8748
458 STV 0.8748
459 9JT 0.8748
460 SNU 0.8747
461 0SY 0.8747
462 4AF 0.8745
463 P4T 0.8743
464 1F1 0.8743
465 4LW 0.8743
466 7R4 0.8742
467 NPX 0.8742
468 3O5 0.8741
469 0JD 0.8740
470 U4J 0.8738
471 ATX 0.8737
472 BDI 0.8737
473 PLP 0.8737
474 F4E 0.8737
475 AZY 0.8736
476 397 0.8735
477 RF2 0.8735
478 PRL 0.8733
479 S60 0.8733
480 SB9 0.8733
481 3XR 0.8732
482 BGU 0.8732
483 4FP 0.8732
484 HPK 0.8730
485 7HV 0.8730
486 3W1 0.8730
487 1A7 0.8730
488 ZRK 0.8729
489 5LA 0.8729
490 MP5 0.8729
491 2J1 0.8728
492 VFJ 0.8728
493 P93 0.8726
494 REG 0.8725
495 PBA 0.8724
496 BXS 0.8723
497 PPY 0.8723
498 JHY 0.8722
499 DKA 0.8722
500 1N5 0.8721
501 YIP 0.8721
502 SKF 0.8721
503 RB7 0.8720
504 ICB 0.8720
505 RQD 0.8719
506 JTF 0.8719
507 X48 0.8718
508 MSR 0.8718
509 KNA 0.8718
510 A8D 0.8717
511 PQS 0.8716
512 D9Q 0.8715
513 FZ0 0.8715
514 PMM 0.8714
515 5OO 0.8714
516 BX4 0.8714
517 549 0.8712
518 SNO 0.8711
519 GGB 0.8709
520 N18 0.8709
521 4NS 0.8709
522 3IP 0.8709
523 GLY GLY GLY 0.8709
524 EVF 0.8705
525 NEU 0.8705
526 0OO 0.8705
527 PTB 0.8704
528 N2M 0.8703
529 PZX 0.8703
530 RES 0.8702
531 ZSP 0.8701
532 7G2 0.8700
533 PO6 0.8699
534 ZON 0.8699
535 ZTW 0.8699
536 M5E 0.8698
537 GJG 0.8698
538 2UD 0.8698
539 UN3 0.8696
540 TYC 0.8696
541 N2Y 0.8695
542 AAN 0.8695
543 ONZ 0.8694
544 C2Y 0.8693
545 V1T 0.8693
546 TB8 0.8692
547 6HO 0.8690
548 PW5 0.8685
549 4BF 0.8684
550 A7Q 0.8684
551 BHS 0.8684
552 M4E 0.8683
553 RYV 0.8683
554 72E 0.8682
555 ESJ 0.8682
556 2D2 0.8682
557 FYR 0.8681
558 OW7 0.8681
559 4ZF 0.8681
560 0O8 0.8679
561 6FR 0.8677
562 RNO 0.8676
563 EF0 0.8676
564 XG1 0.8676
565 47V 0.8676
566 OTR 0.8675
567 5WT 0.8675
568 0OK 0.8674
569 H75 0.8673
570 IS2 0.8671
571 EE8 0.8671
572 KW7 0.8671
573 26C 0.8670
574 LGT 0.8669
575 PQM 0.8668
576 78Y 0.8666
577 9VQ 0.8664
578 DI9 0.8663
579 TYL 0.8663
580 U4G 0.8662
581 ZYQ 0.8661
582 TJM 0.8660
583 8W9 0.8659
584 3QV 0.8658
585 96Z 0.8658
586 EY7 0.8657
587 9FH 0.8657
588 ISA 0.8655
589 NIF 0.8655
590 4MB 0.8654
591 7VP 0.8653
592 FY8 0.8653
593 RYY 0.8652
594 EYA 0.8652
595 WDW 0.8651
596 5RP 0.8650
597 S0B 0.8648
598 22T 0.8648
599 E1T 0.8648
600 NHT 0.8646
601 SLS 0.8646
602 109 0.8646
603 OCZ 0.8644
604 108 0.8644
605 8EU 0.8642
606 28B 0.8642
607 1Z6 0.8641
608 5RD 0.8641
609 272 0.8640
610 HX4 0.8640
611 V2Z 0.8636
612 K4T 0.8635
613 P80 0.8634
614 WA2 0.8634
615 M28 0.8634
616 50C 0.8634
617 TSS 0.8634
618 CIY 0.8634
619 1OT 0.8633
620 8NB 0.8632
621 6NI 0.8631
622 8ZE 0.8630
623 CBE 0.8629
624 D53 0.8628
625 6XC 0.8627
626 JF5 0.8627
627 2LW 0.8626
628 BSU 0.8626
629 ZYX 0.8626
630 4LV 0.8626
631 9FG 0.8626
632 PLR 0.8625
633 MMS 0.8623
634 HJ1 0.8621
635 15N 0.8620
636 PAU 0.8619
637 OOG 0.8619
638 5M2 0.8618
639 BP7 0.8616
640 EZ1 0.8616
641 EES 0.8615
642 092 0.8614
643 XDK 0.8609
644 TCA 0.8606
645 DCN 0.8604
646 DJN 0.8604
647 EYM 0.8603
648 DG6 0.8602
649 KDV 0.8602
650 2BG 0.8601
651 KAP 0.8601
652 VFG 0.8599
653 AVX 0.8599
654 6XA 0.8596
655 AD6 0.8595
656 8Y7 0.8595
657 PMP 0.8595
658 2GQ 0.8592
659 1VK 0.8592
660 YOF 0.8592
661 LPA 0.8591
662 JB8 0.8590
663 GXG 0.8588
664 1HP 0.8585
665 ESP 0.8585
666 ESX 0.8584
667 HA6 0.8582
668 56D 0.8582
669 HCC 0.8580
670 250 0.8580
671 VJJ 0.8580
672 NYL 0.8578
673 C09 0.8575
674 HIS 0.8575
675 0V7 0.8574
676 TOH 0.8573
677 4JE 0.8570
678 1OS 0.8564
679 0OM 0.8561
680 HBO 0.8560
681 EAT 0.8553
682 3CX 0.8553
683 PH2 0.8550
684 PHI 0.8550
685 5NI 0.8547
686 UN9 0.8544
687 0V8 0.8542
688 R9Y 0.8540
689 35K 0.8537
690 XEV 0.8535
691 2QU 0.8529
692 AHN 0.8525
693 PTR 0.8521
694 BZ2 0.8519
695 VGS 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MG9; Ligand: 27K; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4mg9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5HCV 60R 35.6863
2 5HCV 60R 35.6863
Pocket No.: 2; Query (leader) PDB : 4MG9; Ligand: 27K; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4mg9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5HCV 60R 35.6863
2 5HCV 60R 35.6863
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