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Receptor
PDB id Resolution Class Description Source Keywords
4MGB 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH TCBPA 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
XDH A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
366.067 C15 H12 Cl4 O2 CC(C)...
GOL B:603;
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
4MGB 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH TCBPA 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 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
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: XDH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 XDH 1 1
2 XDI 0.424242 0.928571
3 T6C 0.4 0.62963
4 PCQ 0.4 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MGB; Ligand: XDH; Similar sites found with APoc: 319
This union binding pocket(no: 1) in the query (biounit: 4mgb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5NNT DPV None
3 1UO5 PIH None
4 3RET SAL None
5 3RET PYR None
6 1DTL BEP None
7 1BWO LPC None
8 4RJD TFP None
9 3WHB DCC None
10 1UO4 PIH None
11 5CYV WCA None
12 2NNQ T4B None
13 2Q4X HMH None
14 4URN NOV None
15 3ZQE DXC None
16 2F2G HMH None
17 4XPL ACO None
18 1BGQ RDC 0.888889
19 3VZS NAP 1.17647
20 3L1N PLM 1.54639
21 1FX8 BOG 1.56863
22 5DEY 59T 1.56863
23 3WCA FPS 1.56863
24 3QCP FAD 1.56863
25 5CSD ACD 1.88679
26 4H07 IPH 1.94805
27 3O01 DXC 1.96078
28 2UW1 GVM 1.96078
29 3V66 D3A 1.96078
30 5B0I BOG 1.96078
31 1RL4 BL5 2.12766
32 5M37 9SZ 2.17391
33 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.35294
34 6CB2 OLC 2.35294
35 4G86 BNT 2.35294
36 1Q7E MET 2.35294
37 4V3I ASP LEU THR ARG PRO 2.35294
38 1DMH LIO 2.35294
39 5XQL C2E 2.35294
40 3T58 FAD 2.35294
41 3KXC PLM 2.53165
42 3E3U NVC 2.53807
43 2GBB CIT 2.5641
44 1GNI OLA 2.7451
45 5AZC PGT 2.7451
46 3WDM ADN 2.7451
47 3B9Z CO2 2.7451
48 3Q8G PEE 2.7451
49 2CDC XYS 2.7451
50 3NRR D16 2.7451
51 3MA0 XYP 2.7451
52 1ZDQ MSM 2.7451
53 1ECM TSA 2.75229
54 2VZZ SCA 2.75229
55 4NB5 2JT 2.92398
56 3KO0 TFP 2.9703
57 3IA4 MTX 3.08642
58 5V4R MGT 3.08642
59 1WEI ADE 3.11111
60 6A0S NDP 3.13725
61 4DXJ 0M9 3.13725
62 2BP1 FLC 3.13725
63 4OPC PGT 3.13725
64 5Y6Q FAD 3.13725
65 2XXP DSL 3.13725
66 1M1B SPV 3.13725
67 1OJ7 NZQ 3.13725
68 3G5D 1N1 3.13725
69 5U97 PIT 3.13725
70 3OTH CLJ 3.13725
71 2YLD CMO 3.14961
72 5JNN 6LM 3.15789
73 3WYJ H78 3.16206
74 4FHT DHB 3.18471
75 5X13 HC4 3.19149
76 4XU6 TDA 3.33333
77 1HBK MYR 3.37079
78 3NMV PYV 3.37079
79 3SFI 3SF 3.38983
80 1XZ3 ICF 3.44828
81 5MOB A8S 3.44828
82 5XJ7 87O 3.48259
83 5M36 9SZ 3.49345
84 1SBR VIB 3.5
85 4B8V NDG NAG NAG NAG 3.50877
86 3HP9 CF1 3.52941
87 4MRP GSH 3.52941
88 2J8C U10 3.52941
89 3R9C ECL 3.52941
90 2ZCQ B65 3.52941
91 3NB0 G6P 3.52941
92 3COW 52H 3.52941
93 2Q8G AZX 3.52941
94 2OBD 2OB 3.52941
95 3HKW IX6 3.52941
96 5DRB 5FJ 3.52941
97 4XNV BUR 3.52941
98 1TMX HGX 3.52941
99 3X01 AMP 3.56234
100 5Z1N PEF 3.57143
101 2QZT PLM 3.6036
102 5XJD 87L 3.63636
103 4OR7 25U 3.63636
104 5UC4 83S 3.63636
105 4MNS 2AX 3.77358
106 1EWF PC1 3.92157
107 2X5W K2B 3.92157
108 3LLI FAD 3.92157
109 4RW3 TDA 3.92157
110 4GBD MCF 3.92157
111 3F8C HT1 3.96825
112 5UGW GSH 4
113 2VPY PCI 4.10256
114 3NJQ NJQ 4.14508
115 5LXT GDP 4.1958
116 5LXT 7AK 4.1958
117 2F7A BEZ 4.31034
118 2Q2Y ADP 4.31373
119 2Q2Y MKR 4.31373
120 3H78 BE2 4.31373
121 4QWT ACD 4.31373
122 3P0K FAD 4.31373
123 1YKD CMP 4.31373
124 3TL1 JRO 4.40252
125 4QC6 30N 4.46927
126 3E8T UQ8 4.54545
127 2WG9 OCA 4.61538
128 4KCF AKM 4.70588
129 4OGQ 2WD 4.70588
130 4EI7 GDP 4.70588
131 4OGQ 7PH 4.70588
132 4AVB ACO 4.70588
133 5N26 CPT 4.94506
134 5OSW DIU 5.09804
135 4LY9 1YY 5.09804
136 6DIO CIT 5.09804
137 1OLM VTQ 5.09804
138 3LXI CAM 5.09804
139 5OHJ 9VE 5.09804
140 4OMJ 2TX 5.09804
141 3ETG GTP 5.09804
142 3GWT 066 5.09804
143 4LY9 S6P 5.09804
144 4S28 SAH 5.09804
145 4S28 AIR 5.09804
146 2YNC YNC 5.09804
147 1XMY ROL 5.09804
148 5HCN DAO 5.09804
149 3PFD FDA 5.09804
150 4PSB GA3 5.16129
151 1R6N 434 5.21327
152 4B7P 9UN 5.21739
153 5K7K 6RJ 5.24109
154 6B5Q PPI CZS 2KY MLY 1XY 5.33333
155 3F3E LEU 5.4902
156 2Q6B HR2 5.4902
157 3D9F FAD 5.4902
158 3HW5 AMP 5.4902
159 3N7H DE3 5.6
160 4WZV E40 5.625
161 3VVY ET 5.6701
162 2BD0 BIO 5.7377
163 4V1F BQ1 5.81395
164 4WGF HX2 5.85366
165 4DS8 A8S 5.88235
166 4LA7 A1O 5.88235
167 1UDY CS8 5.88235
168 4TWP AXI 5.88235
169 5JO1 6LM 5.88235
170 2YVE MBT 5.94595
171 3JUQ AJD 5.94595
172 3JUQ AKD 5.94595
173 3KP6 SAL 5.96026
174 5B4B LP5 6.04839
175 5D9X GSH 6.08696
176 3GZ9 D32 6.27451
177 5BQS 4VN 6.27451
178 4OIC A8S 6.28019
179 3R1V AZB 6.29921
180 1YC4 43P 6.43939
181 2BHW NEX 6.46552
182 4ELG 52J 6.62651
183 5W7B MYR 6.66667
184 4ZWP M44 6.66667
185 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
186 2JHP GUN 6.66667
187 5HWK BEZ 6.66667
188 5WS9 ATP 6.66667
189 1A05 IPM 6.66667
190 2BCG GER 6.79612
191 2D5X L35 6.84932
192 2D5Z L35 6.84932
193 2HHP FLC 7.05882
194 1NHX PEP 7.05882
195 4Z24 FAD 7.05882
196 3P9T TCL 7.30594
197 3BPX SAL 7.43243
198 1TV5 N8E 7.45098
199 6AYI C3G 7.53769
200 2EV1 OLA 7.65766
201 3JRS A8S 7.69231
202 1OW4 2AN 7.75194
203 1ZED PNP 7.84314
204 2RH1 CAU 7.84314
205 2RH1 CLR 7.84314
206 5OCA 9QZ 7.93651
207 3G08 FEE 8.08081
208 3QUZ QUV 8.13397
209 3SCM LGN 8.21256
210 5N18 8HZ 8.25688
211 4WVO 3UZ 8.28729
212 2P4Y C03 8.62745
213 3G9E RO7 8.62745
214 5EK3 5PK 8.62745
215 2WOR 2AN 9
216 5OKL PAM 9.01961
217 1UUO FMN 9.01961
218 1UUO ORO 9.01961
219 1UUO BRF 9.01961
220 6A56 LAT 9.14634
221 5X3R 7Y3 9.26829
222 1XVB 3BR 9.41177
223 6MVU K4V 9.41177
224 1XVB BHL 9.41177
225 1MID LAP 9.89011
226 2VWA PTY 9.90099
227 1JGS SAL 10.1449
228 3KDJ A8S 10.1961
229 1XON PIL 10.1961
230 2CW6 3HG 10.9804
231 4WO4 JLS 11
232 4O4Z N2O 11.039
233 5C9J DAO 11.1111
234 5WL1 D3D 11.1111
235 5WL1 CUY 11.1111
236 2QQC AG2 11.3208
237 1T0S BML 11.3725
238 3GXO MQA 11.3725
239 5MWE TCE 11.4286
240 4JX1 CAH 11.5044
241 1N13 AG2 11.5385
242 1M13 HYF 11.7647
243 4QO5 NAG 11.7647
244 2GTE VA 12.0968
245 2VBQ BSJ 12.549
246 3X1M COA 12.5786
247 4IAE 1DX 12.6984
248 1UVC STE 13.1868
249 3D78 NBB 13.4454
250 5NM7 GLY 13.5338
251 5TVI MYR 14.1304
252 1NQ7 ARL 14.3443
253 5MW4 5JU 14.902
254 3GYT DL4 15.1639
255 3B99 U51 15.2941
256 5CHR 4NC 15.3285
257 3BRE C2E 15.6863
258 2BTO GTP 15.7407
259 5CX6 CDP 16.0784
260 6CHP F0Y 16.1491
261 5IUY BOG 17.2549
262 5MTE BB2 17.5182
263 1NU4 MLA 17.5258
264 5FUS DAO 17.6471
265 3W54 RNB 20.7843
266 4URX FK1 21.0811
267 1DB1 VDX 21.5686
268 3HYW DCQ 23.0769
269 5W97 CHD 23.2143
270 5Z84 CHD 23.2143
271 5ZCO CHD 23.2143
272 5Z84 PGV 23.2143
273 5ZCO PEK 23.2143
274 2DYR PGV 23.2143
275 5ZCO PGV 23.2143
276 2DYS PGV 23.2143
277 6BVJ EAS 23.3533
278 6BVK EAV 24.5509
279 6BVM EBV 24.5509
280 6BVL EBY 24.5509
281 6BVI EC4 24.5509
282 2Y69 CHD 25
283 2A1L PCW 30.7692
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 5KDX GAL TNR 38.4615
293 1Q3A NGH 38.4615
294 3FS1 MYR 38.6957
295 1XAP TTB 39.2157
296 1YUC EPH 40
297 1YOK P6L 40
298 4OIV XX9 40.2655
299 3OKI OKI 40.7725
300 3BQD DAY 40.7843
301 3DCT 064 40.8511
302 5UNJ RJW 41.6327
303 1ZDU P3A 41.6327
304 6AD9 KK4 41.6667
305 3RUU 37G 41.9214
306 5ICK FEZ 41.9214
307 1G2N EPH 41.9608
308 1FCZ 156 42.5532
309 3H0A 9RA 42.9825
310 3H0A D30 42.9825
311 3KDU NKS 46.1538
312 3FEI CTM 46.1538
313 3EE4 MYR 46.1538
314 4Y9J UCC 46.1538
315 1YMT DR9 46.3415
316 3KPE TM3 47.0588
317 1YP0 PEF 47.6987
318 4QJR PIZ 47.7551
319 1ZDT PEF 48.5477
Pocket No.: 2; Query (leader) PDB : 4MGB; Ligand: XDH; Similar sites found with APoc: 113
This union binding pocket(no: 2) in the query (biounit: 4mgb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4EKQ NPO None
2 4DE3 DN8 None
3 2GFD RDA None
4 4BVM VCA None
5 4BVM PLM None
6 4DE2 DN3 None
7 5N17 8FK None
8 4F4S EFO None
9 2CIX CEJ 0.784314
10 3VZS CAA 1.17647
11 4XOQ F42 1.44928
12 6D28 NEC 1.4652
13 5J32 IPM 1.56863
14 3HPY MCT 2.35294
15 4WX0 HXD 2.35294
16 5JP0 BGC 2.35294
17 3WBG 2AN 2.61438
18 1Q6I FK5 2.67857
19 4U0I 0LI 2.7451
20 1B4N GUA 2.7451
21 5HZ9 5M8 2.96296
22 4K7O EKZ 2.97619
23 4JWK CTN 3.10881
24 4E70 N7I 3.13725
25 2Z7I 742 3.13725
26 4L1F FAD 3.13725
27 5Z9S BGC 3.13725
28 6F9G PUT 3.13725
29 6BR8 6OU 3.1746
30 2JAP J01 3.23887
31 2WT9 NIO 3.40426
32 4WQ2 3SU 3.46821
33 2ZJ1 NAD 3.52941
34 2ZJ1 ARJ 3.52941
35 3ABA FLI 3.52941
36 2PYW SR1 3.52941
37 5CX8 TG6 3.52941
38 6MDE MEV 3.52941
39 5BVT PAM 3.73134
40 1JQI FAD 3.92157
41 3LE7 ADE 3.92157
42 4OB1 BUB 3.92157
43 3DAG FEG 3.92157
44 3P2H MTA 3.9801
45 3L9R L9R 4.08163
46 1RTW MP5 4.09091
47 4P3H 25G 4.14508
48 5LXT GTP 4.1958
49 5KOD IAC 4.31373
50 1NF8 BOG 4.34783
51 5HZ5 65X 4.47761
52 3OID TCL 4.70588
53 4F4P 0SB 4.70588
54 5CKS GAL 4.70588
55 1QNF HDF 4.70588
56 1QNF FAD 4.70588
57 4OB0 PBC 4.7619
58 1OQC FAD 4.8
59 3MBG FAD 5.03597
60 3W5N RAM 5.09804
61 1CX9 NHP 5.09804
62 5UI2 EQ3 5.09804
63 1ZGA HMK 5.09804
64 2YI0 YI0 5.24017
65 4EXO PYR 5.47945
66 3D9F N6C 5.4902
67 4ETZ C2E 5.4902
68 5LIA 6XN 5.4902
69 4WUP 3UF 5.4902
70 3O55 FAD 5.6
71 3RV5 DXC 5.61798
72 2CB8 MYA 5.74713
73 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
74 4UMJ BFQ 5.88235
75 3PB9 1BN 5.88235
76 4ASE AV9 5.88235
77 2HZL PYR 6.27451
78 1DQE BOM 6.56934
79 2AK3 AMP 6.63717
80 2FDW D3G 6.66667
81 5B25 4QJ 7.05882
82 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
83 4R38 RBF 7.85714
84 4IGH 1EA 8.23529
85 4IGH FMN 8.23529
86 4IGH ORO 8.23529
87 2D09 FLV 8.23529
88 2OZ5 7XY 8.78378
89 5UC9 MYR 8.84956
90 5TUX ECH 9.01961
91 2QLX RM4 9.25926
92 3AHO 3A2 9.41177
93 4DOO DAO 9.7561
94 3QVP FAD 9.80392
95 2WCJ M21 9.92908
96 4NAT 2W5 10
97 4XCP PLM 10.5882
98 4X6F 3XU 10.9804
99 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 11
100 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
101 5U98 1KX 11.1111
102 3TKY N7I 12.549
103 5HGR 45D 12.549
104 4XIZ LPP 12.8571
105 5TVI O8N 14.1304
106 5Y02 HBX 14.9533
107 4D7M TDC 15.2074
108 3UP3 XCA 15.6379
109 4WT2 3UD 20.9524
110 1RV1 IMZ 25.8824
111 3B1M KRC 26.3158
112 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 38.6957
113 1GVE CIT 46.1538
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