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Receptor
PDB id Resolution Class Description Source Keywords
4MG8 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH ALPHA- 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
27J B:601;
A:601;
Valid;
Valid;
none;
none;
submit data
322.396 C18 H26 O5 C[C@H...
EDO B:603;
A:603;
B:602;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:602;
Invalid;
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
4MG8 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH ALPHA- 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 286 families.
1 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
5 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
6 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
7 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
8 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 5DXE - EST C18 H24 O2 C[C@]12CC[....
5 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
6 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
7 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
8 5HYR - EST C18 H24 O2 C[C@]12CC[....
9 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
10 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
11 5DXG - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 27J; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 27J 1 1
2 36J 0.5 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MG8; Ligand: 27J; Similar sites found with APoc: 317
This union binding pocket(no: 1) in the query (biounit: 4mg8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1DTL BEP None
3 5TVI MYR None
4 2F2G HMH None
5 2ZFZ ARG None
6 4DE3 DN8 None
7 2Q4X HMH None
8 2NNQ T4B None
9 5D48 L96 None
10 4URN NOV None
11 2GFD RDA None
12 4RJD TFP None
13 1UO4 PIH None
14 1BWO LPC None
15 2CIX CEJ 0.784314
16 1BGQ RDC 0.888889
17 4XOQ F42 1.44928
18 6D28 NEC 1.4652
19 5DEY 59T 1.56863
20 1FX8 BOG 1.56863
21 4ZVV GN0 1.56863
22 4ZVV NAD 1.56863
23 2HZL PYR 1.56863
24 3V1S 0LH 1.56863
25 5CSD ACD 1.88679
26 3O01 DXC 1.96078
27 3X01 AMP 1.96078
28 4HIA FMN 2.27273
29 2Z6D FMN 2.30769
30 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.35294
31 6CB2 OLC 2.35294
32 1Q7E MET 2.35294
33 4V3I ASP LEU THR ARG PRO 2.35294
34 1LDM OXM 2.35294
35 5M67 ADE 2.35294
36 1J78 OLA 2.35294
37 3HSS MLA 2.35294
38 1DMH LIO 2.35294
39 4WX0 HXD 2.35294
40 4QEK GLC 2.35294
41 2VPY PCI 2.5641
42 2GBB CIT 2.5641
43 5AZC PGT 2.7451
44 3H2K BOG 2.7451
45 1B4N GUA 2.7451
46 3WDM ADN 2.7451
47 3KO0 TFP 2.9703
48 2Z6C FMN 3.10078
49 4G86 BNT 3.13725
50 3G5N PB2 3.13725
51 4JB1 FAD 3.13725
52 4DXJ IPE 3.13725
53 4JB1 NAP 3.13725
54 1U1I NAD 3.13725
55 2Z7I 742 3.13725
56 4L1F FAD 3.13725
57 3G5D 1N1 3.13725
58 1T3D CYS 3.13725
59 2E5A LAQ 3.13725
60 5CJH 522 3.13725
61 2YLD CMO 3.14961
62 3WYJ H78 3.16206
63 4FHT DHB 3.18471
64 5X13 HC4 3.19149
65 3IS2 FAD 3.24675
66 4XU6 TDA 3.33333
67 3D72 FAD 3.3557
68 1HBK MYR 3.37079
69 3SFI 3SF 3.38983
70 1JR8 FAD 3.4188
71 1XZ3 ICF 3.44828
72 4WQ2 3SU 3.46821
73 5XJ7 87O 3.48259
74 5B0I BOG 3.49854
75 4MRP GSH 3.52941
76 3ABA FLI 3.52941
77 3R9C ECL 3.52941
78 3HKW IX6 3.52941
79 4LZJ 22H 3.52941
80 2OBD PCW 3.52941
81 4MZU TDR 3.52941
82 1JNQ EGT 3.52941
83 3TGE TGE 3.52941
84 2QZT PLM 3.6036
85 5UC4 83S 3.63636
86 4PGK Y69 3.68852
87 4MNS 2AX 3.77358
88 1EWF PC1 3.92157
89 1JQI FAD 3.92157
90 3LLI FAD 3.92157
91 4OB1 BUB 3.92157
92 2X5W K2B 3.92157
93 3P9C SAH 3.92157
94 6BR8 6OU 3.96825
95 3P2H MTA 3.9801
96 3L9R L9R 4.08163
97 5KOD IAC 4.31373
98 3PFD FDA 4.31373
99 2Q2Y MKR 4.31373
100 2Q2Y ADP 4.31373
101 6AC9 ANP 4.31373
102 3H78 BE2 4.31373
103 3CHT 4NB 4.31373
104 4JJF FE9 4.31373
105 1NF8 BOG 4.34783
106 1XX4 BAM 4.70588
107 4F4P 0SB 4.70588
108 1QNF HDF 4.70588
109 1QNF FAD 4.70588
110 3OND ADN 4.70588
111 5C2H 4PX 4.70588
112 5C2H 4XU 4.70588
113 5N5U 7N8 4.70588
114 4OB0 PBC 4.7619
115 1OQC FAD 4.8
116 3MBG FAD 5.03597
117 4LY9 1YY 5.09804
118 4LY9 S6P 5.09804
119 1OLM VTQ 5.09804
120 3W5N RAM 5.09804
121 3GWT 066 5.09804
122 5OSW DIU 5.09804
123 6C7D EOJ 5.09804
124 5UI2 EQ3 5.09804
125 1O6U PLM 5.09804
126 4PSB GA3 5.16129
127 2WTN FER 5.17928
128 4B7P 9UN 5.21739
129 2YI0 YI0 5.24017
130 6B5Q PPI CZS 2KY MLY 1XY 5.33333
131 5LXT GTP 5.39326
132 5I8F ML1 5.45455
133 3T50 FMN 5.46875
134 4ZBR DIF 5.4902
135 2Q6B HR2 5.4902
136 4ZBR NPS 5.4902
137 3NJ4 AFX 5.4902
138 5LIA 6XN 5.4902
139 3GL0 HXX 5.4902
140 3D9F FAD 5.4902
141 5A1S FLC 5.4902
142 3D9F N6C 5.4902
143 5BNS 4VM 5.4902
144 1TIQ COA 5.55556
145 4OGQ 7PH 5.5814
146 2W9S TOP 5.59006
147 3O55 FAD 5.6
148 3N7H DE3 5.6
149 3RV5 DXC 5.61798
150 3GWL FAD 5.66038
151 2BD0 BIO 5.7377
152 2CB8 MYA 5.74713
153 4V1F BQ1 5.81395
154 4WGF HX2 5.85366
155 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
156 3KP6 SAL 5.96026
157 3IIS PID 5.96026
158 5B4B LP5 6.04839
159 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
160 4WUJ FMN 6.12245
161 1CS4 FOK 6.13208
162 1CS4 101 6.13208
163 3GWN FAD 6.14035
164 6DIO CIT 6.27451
165 4NMC FAD 6.27451
166 4NMC 2OP 6.27451
167 5ZBL AMP 6.40394
168 1YC4 43P 6.43939
169 4RYV ZEA 6.45161
170 2BHW NEX 6.46552
171 3F3E LEU 6.66667
172 5EW9 5VC 6.66667
173 4PJT 2YQ 6.66667
174 4ZWP M44 6.66667
175 5BYK A3P 6.66667
176 5BYK OAQ 6.66667
177 5YJF 8WO 6.66667
178 5W7B PA1 PO4 FTT FTT GCS FTT PO4 KDO MYR 6.66667
179 2JHP GUN 6.66667
180 3A7R LAQ 6.66667
181 5YJF SAH 6.66667
182 3UMV FAD 6.66667
183 2BCG GER 6.79612
184 2D5X L35 6.84932
185 2HHP FLC 7.05882
186 3GZ9 D32 7.05882
187 5B25 4QJ 7.05882
188 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
189 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.07071
190 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.07071
191 3RMK BML 7.22892
192 3BPX SAL 7.43243
193 1TV5 N8E 7.45098
194 2GJ3 FAD 7.5
195 3E85 BSU 7.59494
196 4O4Z N2O 7.79221
197 5Y24 GLY MET PRO ARG GLY ALA 7.84314
198 4R38 RBF 7.85714
199 3RYC GTP 7.86517
200 4XB4 45D 7.89474
201 5OCA 9QZ 7.93651
202 3G08 FEE 8.08081
203 3QUZ QUV 8.13397
204 4IGH 1EA 8.23529
205 4IGH FMN 8.23529
206 4IGH ORO 8.23529
207 2D09 FLV 8.23529
208 5U8U FAD 8.23529
209 2J07 HDF 8.23529
210 2J07 FAD 8.23529
211 4PFC 2QX 8.23529
212 2WOX NDP 8.23529
213 5YJI 8WO 8.23529
214 5YJI SAH 8.23529
215 2P4Y C03 8.62745
216 3G9E RO7 8.62745
217 5EK3 5PK 8.62745
218 2WOR 2AN 9
219 1UUO BRF 9.01961
220 1UUO ORO 9.01961
221 1UUO FMN 9.01961
222 5TUX ECH 9.01961
223 1N9L FMN 9.17431
224 5X3R 7Y3 9.26829
225 1XVB 3BR 9.41177
226 4O4K 2PK 9.80392
227 5V03 658 9.80392
228 2WCJ M21 9.92908
229 4NAT ADP 10
230 1XON PIL 10.1961
231 5X8Q 82R 10.5882
232 4X6F 3XU 10.9804
233 4V24 GYR 10.9804
234 4WO4 JLS 11
235 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 11
236 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
237 5WL1 CUY 11.1111
238 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 11.1111
239 5WL1 D3D 11.1111
240 3HUJ AGH 11.1111
241 6GMN F4E 11.1111
242 1T0S BML 11.3725
243 4M73 SAH 11.3725
244 4ORM ORO 11.3725
245 4ORM FMN 11.3725
246 4ORM 2V6 11.3725
247 2ART LPA AMP 11.3725
248 4M73 M72 11.3725
249 4JX1 CAH 11.5044
250 1M13 HYF 11.7647
251 4QO5 NAG 11.7647
252 1EP2 ORO 11.7647
253 2GTE VA 12.0968
254 5HGR 45D 12.549
255 3TKY N7I 12.549
256 5V3Y 5V8 12.549
257 4XIZ LPP 12.8571
258 1UVC STE 13.1868
259 5NM7 GLY 13.5338
260 3UVD MB3 13.7097
261 1NQ7 ARL 14.3443
262 5Y02 HBX 14.9533
263 3GYT DL4 15.1639
264 4D7M TDC 15.2074
265 3B99 U51 15.2941
266 3UP3 XCA 15.6379
267 2HJ3 FAD 16
268 2XCG XCG 16.0784
269 5CX6 CDP 16.0784
270 6CHP F0Y 16.1491
271 1MID LAP 16.4835
272 5IUY BOG 17.2549
273 3EWK FAD 17.6211
274 3W54 RNB 20.7843
275 4WT2 3UD 20.9524
276 4URX FK1 21.0811
277 1DB1 VDX 21.5686
278 4OAS 2SW 22.9167
279 5Z84 CHD 23.2143
280 5ZCO CHD 23.2143
281 2Y69 CHD 25
282 1RV1 IMZ 25.8824
283 3B1M KRC 26.3158
284 1T27 PCW 30.7692
285 2A3I C0R 32.4111
286 1N83 CLR 33.7255
287 5HCV 60R 35.6863
288 4DK7 0KS 36.0324
289 1HG4 LPP 37.2549
290 2LBD REA 38.0392
291 3AQT RCO 38.4615
292 1XAP TTB 39.2157
293 1YOK P6L 40
294 1YUC EPH 40
295 4OIV XX9 40.2655
296 3OKI OKI 40.7725
297 3BQD DAY 40.7843
298 3DCT 064 40.8511
299 5UNJ RJW 41.6327
300 1ZDU P3A 41.6327
301 6AD9 KK4 41.6667
302 3FS1 MYR 41.7391
303 3RUU 37G 41.9214
304 5ICK FEZ 41.9214
305 1G2N EPH 41.9608
306 1FCZ 156 42.5532
307 3H0A 9RA 42.9825
308 3H0A D30 42.9825
309 3KDU NKS 46.1538
310 3FEI CTM 46.1538
311 3EE4 MYR 46.1538
312 4Y9J UCC 46.1538
313 3KPE TM3 47.0588
314 1YMT DR9 47.561
315 4QJR PIZ 47.7551
316 1ZDT PEF 48.5477
317 1YP0 PEF 48.954
Pocket No.: 2; Query (leader) PDB : 4MG8; Ligand: 27J; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 4mg8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5HZ5 65X 2.23881
3 5M67 NAD 2.35294
4 5M67 3D1 2.35294
5 2VZZ SCA 2.75229
6 4K7O EKZ 2.97619
7 2GWH PCI 3.13725
8 2JAP J01 3.23887
9 5XDT MB3 3.92157
10 3RDE OYP 3.92157
11 3NV6 CAM 4.31373
12 1RM0 D6P 4.31373
13 4ZXF 4S7 4.31373
14 4JJF N2I 4.31373
15 5IBE 69M 4.70588
16 2WL9 MBD 4.70588
17 4BNU 9KQ 5.09804
18 2J7T 274 5.09804
19 5G41 AP5 5.38117
20 5LXT 7AK 5.39326
21 1Y75 NAG 5.9322
22 1DQE BOM 6.56934
23 5OPM DTP 7.05882
24 5TO8 7FM 9.01961
25 4INB 1F6 10.9589
26 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 11
27 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 11
28 2VBQ BSJ 12.549
29 5W97 CHD 23.2143
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