Receptor
PDB id Resolution Class Description Source Keywords
4MGA 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH 4-TERT OCTYLPHENOL 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
27L A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
206.324 C14 H22 O CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MGA 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH 4-TERT OCTYLPHENOL 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 263 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 27L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 27L 1 1
2 2OH 0.454545 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MGA; Ligand: 27L; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4mga.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MGA; Ligand: 27L; Similar sites found: 272
This union binding pocket(no: 2) in the query (biounit: 4mga.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.001016 0.49192 None
2 2GFD RDA 0.001332 0.48254 None
3 2ALG DAO 0.002409 0.46865 None
4 2ALG HP6 0.002409 0.46865 None
5 1UO5 PIH 0.002829 0.45017 None
6 4UA3 COA 0.009511 0.4352 None
7 5MFI LYS ARG LYS ARG LYS ARG LYS ARG 0.03208 0.43507 None
8 2RKN LP3 0.007756 0.42993 None
9 4WG0 CHD 0.003394 0.42387 None
10 3RET SAL 0.01351 0.41581 None
11 3RET PYR 0.01351 0.41581 None
12 3GKJ HC3 0.01063 0.41558 None
13 4IEH 1E9 0.02175 0.41481 None
14 3ZQE DXC 0.00612 0.41108 None
15 2FKW RG1 0.03142 0.40639 None
16 4WRI OKA 0.04702 0.40206 None
17 1BGQ RDC 0.00121 0.49081 0.888889
18 2JG1 ANP 0.0177 0.40665 1.17647
19 1QY8 RDI 0.0007751 0.4823 1.48699
20 3L1N PLM 0.01507 0.40476 1.54639
21 3WCA FPS 0.006274 0.44566 1.56863
22 5DEY 59T 0.02257 0.43174 1.56863
23 5B0W 22B 0.02156 0.42067 1.56863
24 3QCP FAD 0.02893 0.41443 1.56863
25 5CSD ACD 0.003411 0.46926 1.88679
26 4H07 IPH 0.04064 0.40932 1.94805
27 4RKK GLC GLC GLC GLC GLC GLC 0.01445 0.4123 1.96078
28 1ELR ACE MET GLU GLU VAL ASP 0.005908 0.43614 2.29008
29 2Z6D FMN 0.007681 0.43165 2.30769
30 5D59 78M 0.01145 0.45267 2.35294
31 1DMH LIO 0.02199 0.43788 2.35294
32 2YBQ UP2 0.02665 0.41836 2.35294
33 5KOR GDP 0.0124 0.41671 2.35294
34 4P42 PEE 0.02672 0.40344 2.35294
35 5F5N 5VD 0.02323 0.40292 2.35294
36 5NJI 8Z2 0.04413 0.40264 2.35294
37 3G6K FAD 0.04774 0.40087 2.35294
38 3KXC PLM 0.03197 0.40369 2.53165
39 1QV1 CZH 0.007906 0.44743 2.5641
40 2GBB CIT 0.01781 0.4038 2.5641
41 4RC8 STE 0.007602 0.44201 2.7027
42 5AZC PGT 0.03763 0.4426 2.7451
43 5K53 STE 0.007984 0.43678 2.7451
44 3NC9 TR3 0.03569 0.41556 2.7451
45 1FP1 HCC 0.01827 0.41394 2.7451
46 5NE5 KIF 0.01609 0.40993 2.7451
47 4XDA ADP 0.04139 0.40751 2.7451
48 4XDA RIB 0.04139 0.40751 2.7451
49 5JFL NAD 0.04998 0.40492 2.7451
50 2ZW5 COA 0.0238 0.40285 2.7451
51 1ECM TSA 0.009067 0.41613 2.75229
52 5JF2 SF7 0.01867 0.41054 2.94118
53 1MDC PLM 0.01295 0.42835 3.0303
54 2Z6C FMN 0.01355 0.41535 3.10078
55 1WEI ADE 0.003739 0.42224 3.11111
56 3G5N PB2 0.01214 0.47157 3.13725
57 2Z7I 742 0.01543 0.45883 3.13725
58 4QHP 32Q 0.007265 0.43952 3.13725
59 3KC1 2T6 0.01106 0.42533 3.13725
60 1KYZ SAH 0.03264 0.41604 3.13725
61 4DXJ IPE 0.03344 0.41473 3.13725
62 4DXJ 0M9 0.01549 0.40593 3.13725
63 1W5T ANP 0.0201 0.40145 3.13725
64 3ZS7 ATP 0.04186 0.40047 3.13725
65 3WYJ H78 0.01115 0.46604 3.16206
66 3ORF NAD 0.04488 0.4013 3.18725
67 4MKG AP5 0.01493 0.43278 3.22581
68 2OKL BB2 0.01198 0.42347 3.24324
69 3IS2 FAD 0.01704 0.42296 3.24675
70 3NMV PYV 0.01797 0.41227 3.37079
71 1JR8 FAD 0.004667 0.44724 3.4188
72 5B0I BOG 0.002365 0.47311 3.49854
73 1SBR VIB 0.001369 0.45522 3.5
74 2VCX D26 0.04857 0.42008 3.51759
75 2VCX GSH 0.04857 0.42008 3.51759
76 1EM6 CP4 0.0142 0.46622 3.52941
77 3HP9 CF1 0.001685 0.4432 3.52941
78 3TGE TGE 0.03199 0.4383 3.52941
79 2OBD PCW 0.01442 0.43755 3.52941
80 2ZCQ B65 0.02056 0.43575 3.52941
81 2Q8H TF4 0.004494 0.42671 3.52941
82 3R9C ECL 0.007017 0.42512 3.52941
83 3WBF NAP 0.0435 0.41709 3.52941
84 2ZB3 NDP 0.03071 0.40748 3.52941
85 2OBD 2OB 0.04514 0.40422 3.52941
86 5EP2 AZU 0.04498 0.40187 3.52941
87 2QZT PLM 0.005836 0.44942 3.6036
88 4OR7 25U 0.01618 0.40197 3.63636
89 2CIG 1DG 0.009988 0.44861 3.77358
90 3LEO GSH 0.003079 0.46138 3.87097
91 4ZW9 GLC 0.02556 0.40873 3.92157
92 4ZW9 BGC 0.02556 0.40873 3.92157
93 4F97 GDP 0.01783 0.40237 3.92157
94 3L9R L9Q 0.032 0.42343 4.08163
95 3L9R L9R 0.03892 0.41842 4.08163
96 4P3H 25G 0.008165 0.43415 4.14508
97 3S0E EOL 0.009106 0.42476 4.20168
98 2Q2Y ADP 0.001585 0.49709 4.31373
99 2Q2Y MKR 0.001516 0.49709 4.31373
100 4QWT ACD 0.01413 0.42858 4.31373
101 4BKJ STI 0.02029 0.42029 4.31373
102 5UR1 YY9 0.04035 0.41293 4.31373
103 3P0K FAD 0.02297 0.40088 4.31373
104 5KBZ 3B2 0.04343 0.40058 4.31373
105 4KWD JF2 0.0426 0.40047 4.31373
106 5SVV FMN 0.01171 0.42047 4.37956
107 4F4P 0SB 0.03989 0.42511 4.70588
108 1NP7 FAD 0.01882 0.42307 4.70588
109 5C2H 4PX 0.03127 0.41767 4.70588
110 5C2H 4XU 0.02809 0.41721 4.70588
111 1OQC FAD 0.03539 0.40213 4.8
112 1H9G COA MYR 0.02986 0.41329 4.93827
113 5UI2 EQ3 0.004887 0.46313 5.09804
114 5HCN DAO 0.002617 0.44244 5.09804
115 3GWT 066 0.02166 0.42853 5.09804
116 1O6U PLM 0.007682 0.42658 5.09804
117 1OLM VTQ 0.01488 0.42377 5.09804
118 4OMJ 2TX 0.02353 0.41883 5.09804
119 2J7T 274 0.03145 0.41848 5.09804
120 2VHW NAI 0.04092 0.41549 5.09804
121 1JAY F42 0.01876 0.40947 5.18868
122 4B7P 9UN 0.002899 0.48644 5.21739
123 2C3Q GTX 0.01114 0.42003 5.26316
124 3RYC GDP 0.01246 0.4192 5.39326
125 3RYC GTP 0.03112 0.40247 5.39326
126 3D9F FAD 0.003427 0.48373 5.4902
127 3D9F N6C 0.003427 0.48373 5.4902
128 4ZBR DIF 0.003104 0.47368 5.4902
129 4ZBR NPS 0.002948 0.47368 5.4902
130 2OO8 RAJ 0.003652 0.45696 5.4902
131 5LIA 6XN 0.02823 0.43737 5.4902
132 3LDW ZOL 0.03456 0.41375 5.4902
133 2C0U FAD NBT 0.04239 0.40961 5.4902
134 3LDW IPE 0.04564 0.40408 5.4902
135 5G3N X28 0.02972 0.40181 5.51181
136 5DKK FMN 0.007548 0.43312 5.51724
137 3GST GPR 0.005065 0.45598 5.52995
138 3O55 FAD 0.0307 0.40978 5.6
139 1S8G DAO 0.008286 0.42121 5.78512
140 2RGX AP5 0.02288 0.4232 5.82524
141 4TWP AXI 0.02201 0.43915 5.88235
142 4QOM PYG 0.007048 0.43356 5.88235
143 3KRR DQX 0.04676 0.42079 5.88235
144 2CE7 ADP 0.0235 0.41871 5.88235
145 2HKJ RDC 0.03602 0.41276 5.88235
146 5U3B 7TD 0.03514 0.40838 5.88235
147 5CJF 520 0.01667 0.40799 5.88235
148 1Y75 NAG 0.01387 0.40496 5.9322
149 3KP6 SAL 0.006245 0.42419 5.96026
150 5B4B LP5 0.00232 0.47747 6.04839
151 4WUJ FMN 0.02226 0.40279 6.12245
152 3G4G D71 0.01613 0.41678 6.27451
153 1UBY DMA 0.01892 0.41465 6.27451
154 1YC4 43P 0.0003483 0.49715 6.43939
155 3A7R LAQ 0.006812 0.44898 6.66667
156 3F3E LEU 0.01094 0.44032 6.66667
157 5L92 MLA 0.01099 0.42537 6.66667
158 4PJT 2YQ 0.02397 0.42464 6.66667
159 1KDK DHT 0.02535 0.42637 6.77966
160 1PZ4 PLM 0.01535 0.40807 6.89655
161 3B96 MYA 0.02301 0.42948 7.05882
162 5B25 4QJ 0.02377 0.416 7.05882
163 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01502 0.44033 7.07071
164 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.02702 0.42922 7.07071
165 1TV5 N8E 0.001565 0.44982 7.45098
166 5FBN 5WF 0.0307 0.42027 7.45098
167 1GPE FAD 0.04179 0.41295 7.45098
168 4IS0 1R4 0.009534 0.43254 7.46888
169 4XT2 43L 0.01176 0.41571 7.69231
170 3JRS A8S 0.02051 0.41004 7.69231
171 1OW4 2AN 0.008803 0.42496 7.75194
172 3AHQ FAD 0.02282 0.41863 7.84314
173 2RH1 CLR 0.04383 0.40333 7.84314
174 4R38 RBF 0.005923 0.44134 7.85714
175 4LNU GTP 0.02908 0.41065 7.86517
176 4XB4 45D 0.0006512 0.4984 7.89474
177 5OCA 9QZ 0.001473 0.4235 7.93651
178 3G08 FEE 0.01625 0.44573 8.08081
179 3SCM LGN 0.0141 0.45421 8.21256
180 5IR4 ZPE 0.01343 0.44861 8.23529
181 1BUC CAA 0.01388 0.42815 8.23529
182 4PFC 2QX 0.01776 0.41758 8.23529
183 1RX0 2MC 0.0235 0.41353 8.23529
184 5UV1 0FV 0.01221 0.41209 8.23529
185 3G9E RO7 0.00001612 0.59656 8.62745
186 2P1C GG3 0.02801 0.4132 8.62745
187 4EES FMN 0.01489 0.41647 8.69565
188 3T6E MQ9 0.03277 0.41427 9.01961
189 3T6E UQ9 0.04931 0.4141 9.01961
190 3CV9 VDX 0.02501 0.41403 9.01961
191 5N7O 69Y 0.02581 0.40428 9.04977
192 3AHO 3A2 0.002523 0.45942 9.41177
193 5K52 OCD 0.01434 0.4238 9.41177
194 4I4B 1CV 0.009445 0.44978 9.80392
195 4O4K 2PK 0.007726 0.44335 9.80392
196 3M6P BB2 0.01908 0.40723 9.84456
197 2WCJ M21 0.009453 0.43715 9.92908
198 1JGS SAL 0.01872 0.40453 10.1449
199 1XON PIL 0.01515 0.43472 10.1961
200 3KDJ A8S 0.0182 0.41502 10.1961
201 5AXH GLC GLC GLC GLC GLC BGC 0.03158 0.40285 10.1961
202 2PHN GDP 0.01872 0.4181 10.6299
203 4V24 GYR 0.0195 0.41518 10.9804
204 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.01171 0.44773 11
205 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 0.01573 0.4335 11
206 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.02245 0.43131 11
207 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.03082 0.41612 11
208 3HUJ AGH 0.02716 0.43687 11.1111
209 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.02464 0.42439 11.1111
210 5C9J STE 0.02442 0.40948 11.1111
211 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.00804 0.45127 11.2245
212 5L2J 6UL 0.04386 0.42097 11.2245
213 5L2J 70E 0.04572 0.42097 11.2245
214 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.03377 0.41821 11.3402
215 4UY1 TJM 0.00542 0.42775 11.4504
216 1M13 HYF 0.004329 0.46538 11.7647
217 1XRO LEU 0.04003 0.40549 11.7647
218 1POC GEL 0.03853 0.4152 11.9403
219 5HGR 45D 0.0309 0.42238 12.549
220 5V3Y 5V8 0.02394 0.40184 12.549
221 5DJT FMN 0.01655 0.41079 13.1034
222 3HR1 PF9 0.02176 0.41772 13.1579
223 3D78 NBB 0.04234 0.41524 13.4454
224 4MSG 2C6 0.0285 0.41711 13.8249
225 4WN5 MVC 0.003256 0.44686 13.913
226 5MW4 5JU 0.02461 0.42801 14.902
227 1SAY PYR 0.03877 0.41405 14.902
228 3GYT DL4 0.0006216 0.49333 15.1639
229 3B99 U51 0.008414 0.42249 15.2941
230 2BTO GTP 0.0009041 0.49338 15.7407
231 5KAU RHQ 0.00881 0.4312 15.7576
232 3EWK FAD 0.002832 0.45963 17.6211
233 2BIF BOG 0.03683 0.40059 19.6078
234 3KV8 FAH 0.04953 0.42026 20.1439
235 4WT2 3UD 0.01395 0.42786 20.9524
236 5X8Q 82R 0.03034 0.40131 21.1765
237 1DB1 VDX 0.00008147 0.54841 21.5686
238 3R96 ACO 0.0231 0.416 21.8085
239 3R96 AMP 0.0231 0.416 21.8085
240 2DYR PGV 0.01215 0.44787 23.2143
241 5GPG RAP 0.02623 0.41277 23.6559
242 4V2O CLQ 0.02595 0.40108 24.3902
243 5IF4 6AK 0.01254 0.4388 24.5283
244 3B1M KRC 0.0006957 0.49499 26.3158
245 2A3I C0R 0.0000000003021 0.84363 32.4111
246 1N83 CLR 0.00647 0.43568 33.7255
247 5HCV 60R 0.0000000001875 0.53224 35.6863
248 1HG4 LPP 0.01508 0.42166 37.2549
249 2LBD REA 0.00003074 0.56461 38.0392
250 3SVJ 4LI 0.01915 0.41324 38.4615
251 3AQT RCO 0.007564 0.41226 38.4615
252 1XAP TTB 0.00002328 0.5555 39.2157
253 1YOK P6L 0.00009243 0.55328 40
254 1YUC EPH 0.000561 0.49627 40
255 4OIV XX9 0.00503 0.46788 40.2655
256 3BQD DAY 0.000000001074 0.80952 40.7843
257 3DCT 064 0.0000003465 0.67769 40.8511
258 5UNJ RJW 0.0001448 0.52059 41.6327
259 1ZDU P3A 0.008834 0.43227 41.6327
260 3FS1 MYR 0.00002588 0.55847 41.7391
261 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.009774 0.40797 41.7391
262 1G2N EPH 0.001352 0.48209 41.9608
263 1FCZ 156 0.000006568 0.59824 42.5532
264 3H0A 9RA 0.00003558 0.54735 42.9825
265 3H0A D30 0.0005345 0.51281 42.9825
266 3KDU NKS 0.00001141 0.63015 46.1538
267 3FEI CTM 0.0003473 0.5126 46.1538
268 3EE4 MYR 0.001206 0.48088 46.1538
269 2HU5 GLY PHE 0.0147 0.41482 46.1538
270 1YMT DR9 0.008879 0.44767 47.561
271 1ZDT PEF 0.005895 0.43966 48.5477
272 1YP0 PEF 0.007784 0.42753 48.954
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