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Receptor
PDB id Resolution Class Description Source Keywords
4MG7 2.15 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH FERUTI 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
27H A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
358.471 C22 H30 O4 CC1=C...
EDO A:602;
B:602;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MG7 2.15 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH FERUTI 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 4MG7 - 27H C22 H30 O4 CC1=CC[C@]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4MG7 - 27H C22 H30 O4 CC1=CC[C@]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4MG7 - 27H C22 H30 O4 CC1=CC[C@]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 27H; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 27H 1 1
2 FEZ 0.449438 0.853659
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MG7; Ligand: 27H; Similar sites found with APoc: 260
This union binding pocket(no: 1) in the query (biounit: 4mg7.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4DE3 DN8 None
2 1DTL BEP None
3 1UO5 PIH None
4 4EKQ NPO None
5 4RJD TFP None
6 4WG0 CHD None
7 2NNQ T4B None
8 6EIZ FOH None
9 4BVM VCA None
10 5JBX MLI None
11 4BVM PLM None
12 1UO4 PIH None
13 2W3L DRO None
14 4URN NOV None
15 1BWO LPC None
16 2CIX CEJ 0.784314
17 1BGQ RDC 0.888889
18 3VZS CAA 1.17647
19 4XOQ F42 1.44928
20 6D28 NEC 1.4652
21 5DEY 59T 1.56863
22 1FX8 BOG 1.56863
23 3V1S 0LH 1.56863
24 5CSD ACD 1.88679
25 4H07 IPH 1.94805
26 3O01 DXC 1.96078
27 6CB2 OLC 2.35294
28 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.35294
29 1Q7E MET 2.35294
30 4V3I ASP LEU THR ARG PRO 2.35294
31 4WX0 HXD 2.35294
32 5XQL C2E 2.35294
33 4P42 PEE 2.35294
34 5G3R NAG 2.35294
35 2GBB CIT 2.5641
36 3WBG 2AN 2.61438
37 6CEP OXM 2.7451
38 5AZC PGT 2.7451
39 3WDM ADN 2.7451
40 2CDC XYS 2.7451
41 5HZ9 5M8 2.96296
42 3KO0 TFP 2.9703
43 4K7O EKZ 2.97619
44 1WEI ADE 3.11111
45 4G86 BNT 3.13725
46 6A0S NDP 3.13725
47 2BP1 FLC 3.13725
48 3G5D 1N1 3.13725
49 3G5N PB2 3.13725
50 1T3D CYS 3.13725
51 2Z7I 742 3.13725
52 4JB1 FAD 3.13725
53 4JB1 NAP 3.13725
54 5IKH 6BW 3.13725
55 2YLD CMO 3.14961
56 3WYJ H78 3.16206
57 4FHT DHB 3.18471
58 5X13 HC4 3.19149
59 2JAP J01 3.23887
60 4XU6 TDA 3.33333
61 1HBK MYR 3.37079
62 3SFI 3SF 3.38983
63 1XZ3 ICF 3.44828
64 5B0I BOG 3.49854
65 1SBR VIB 3.5
66 3HP9 CF1 3.52941
67 4MRP GSH 3.52941
68 2ZJ1 NAD 3.52941
69 2ZJ1 ARJ 3.52941
70 5EOB 5QQ 3.52941
71 3NB0 G6P 3.52941
72 3X01 AMP 3.56234
73 5UC4 83S 3.63636
74 4OR7 25U 3.63636
75 5X80 SAL 3.75
76 4OB1 BUB 3.92157
77 1EWF PC1 3.92157
78 6BR8 6OU 3.96825
79 3L9R L9R 4.08163
80 3L9R L9Q 4.08163
81 1RTW MP5 4.09091
82 3WUR O4B 4.09357
83 3NJQ NJQ 4.14508
84 4P3H 25G 4.14508
85 3B6C SDN 4.2735
86 5KOD IAC 4.31373
87 3CHT 4NB 4.31373
88 2Q2Y MKR 4.31373
89 2Q2Y ADP 4.31373
90 4W4S B29 4.31373
91 1QVJ RP5 4.31373
92 2WD7 VGD 4.31373
93 1NF8 BOG 4.34783
94 5HZ5 65X 4.47761
95 4F4P 0SB 4.70588
96 3OID TCL 4.70588
97 6B9T 2HE 4.70588
98 4OB0 PBC 4.7619
99 3G4Q MCH 4.79452
100 5N26 CPT 4.94506
101 5N26 73M 4.94506
102 4LY9 S6P 5.09804
103 4LY9 1YY 5.09804
104 5OSW DIU 5.09804
105 3LXI CAM 5.09804
106 1OLM VTQ 5.09804
107 5HCN DAO 5.09804
108 2J7T 274 5.09804
109 2WTN FER 5.17928
110 1R6N 434 5.21327
111 4B7P 9UN 5.21739
112 2YI0 YI0 5.24017
113 6B5Q PPI CZS 2KY MLY 1XY 5.33333
114 5LXT GTP 5.39326
115 3RYC GTP 5.39326
116 5I8F ML1 5.45455
117 3D9F N6C 5.4902
118 5LIA 6XN 5.4902
119 3D9F FAD 5.4902
120 4UBS DIF 5.4902
121 2Q6B HR2 5.4902
122 4OGQ 7PH 5.5814
123 4OGQ UMQ 5.5814
124 2W9S TOP 5.59006
125 3RV5 DXC 5.61798
126 2CB8 MYA 5.74713
127 4V1F BQ1 5.81395
128 4WGF HX2 5.85366
129 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
130 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.88235
131 3KP6 SAL 5.96026
132 5B4B LP5 6.04839
133 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
134 6DIO CIT 6.27451
135 1YC4 43P 6.43939
136 4RYV ZEA 6.45161
137 2BHW NEX 6.46552
138 1DQE BOM 6.56934
139 3F3E LEU 6.66667
140 5EW9 5VC 6.66667
141 4PJT 2YQ 6.66667
142 5HWK BEZ 6.66667
143 4ZWP M44 6.66667
144 1A05 IPM 6.66667
145 2BCG GER 6.79612
146 2D5X L35 6.84932
147 2HHP FLC 7.05882
148 3GZ9 D32 7.05882
149 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.07071
150 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.07071
151 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
152 4ZXA H8N 7.14286
153 3P9T TCL 7.30594
154 1TV5 N8E 7.45098
155 6AYI C3G 7.53769
156 3RWP ABQ 7.84314
157 5OCA 9QZ 7.93651
158 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8
159 3G08 FEE 8.08081
160 3QUZ QUV 8.13397
161 4IGH 1EA 8.23529
162 4IGH ORO 8.23529
163 4IGH FMN 8.23529
164 4PFC 2QX 8.23529
165 3RDE OYP 8.23529
166 3PMD 11A 8.49673
167 2P4Y C03 8.62745
168 3G9E RO7 8.62745
169 5EK3 5PK 8.62745
170 5UC9 MYR 8.84956
171 2WOR 2AN 9
172 1UUO BRF 9.01961
173 1UUO ORO 9.01961
174 1UUO FMN 9.01961
175 5OKL PAM 9.01961
176 6A56 LAT 9.14634
177 5X3R 7Y3 9.26829
178 1XVB 3BR 9.41177
179 4DOO DAO 9.7561
180 2WCJ M21 9.92908
181 4NAT 2W5 10
182 1JGS SAL 10.1449
183 5UWA 8ND 10.5882
184 4X6F 3XU 10.9804
185 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
186 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11
187 4WO4 JLS 11
188 4O4Z N2O 11.039
189 5WL1 CUY 11.1111
190 5WL1 D3D 11.1111
191 6GMN F4E 11.1111
192 5U98 1KX 11.1111
193 3HUJ AGH 11.1111
194 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 11.1111
195 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 11.1111
196 1T0S BML 11.3725
197 3GXO MQA 11.3725
198 1M13 HYF 11.7647
199 4QO5 NAG 11.7647
200 3TKY N7I 12.549
201 5HGR 45D 12.549
202 4IAE 1DX 12.6984
203 4XIZ LPP 12.8571
204 1UVC STE 13.1868
205 3D78 NBB 13.4454
206 5TVI MYR 14.1304
207 1NQ7 ARL 14.3443
208 5Y02 HBX 14.9533
209 3GYT DL4 15.1639
210 3B99 U51 15.2941
211 3UP3 XCA 15.6379
212 2BTO GTP 15.7407
213 6CHP F0Y 16.1491
214 1MID LAP 16.4835
215 5IUY BOG 17.2549
216 3W54 RNB 20.7843
217 4WT2 3UD 20.9524
218 4URX FK1 21.0811
219 1DB1 VDX 21.5686
220 5W97 CHD 23.2143
221 5Z84 CHD 23.2143
222 5ZCO CHD 23.2143
223 2P7Q GG6 24.0602
224 2Y69 CHD 25
225 3B1M KRC 26.3158
226 1T27 PCW 30.7692
227 2A3I C0R 32.4111
228 1N83 CLR 33.7255
229 5HCV 60R 35.6863
230 4DK7 0KS 36.0324
231 1HG4 LPP 37.2549
232 2LBD REA 38.0392
233 3AQT RCO 38.4615
234 1R55 097 38.4615
235 1XAP TTB 39.2157
236 1YOK P6L 40
237 1YUC EPH 40
238 4OIV XX9 40.2655
239 3OKI OKI 40.7725
240 3BQD DAY 40.7843
241 3DCT 064 40.8511
242 5UNJ RJW 41.6327
243 1ZDU P3A 41.6327
244 6AD9 KK4 41.6667
245 3FS1 MYR 41.7391
246 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 41.7391
247 3RUU 37G 41.9214
248 5ICK FEZ 41.9214
249 1G2N EPH 41.9608
250 1FCZ 156 42.5532
251 3H0A 9RA 42.9825
252 3H0A D30 42.9825
253 3KDU NKS 46.1538
254 3EE4 MYR 46.1538
255 3FEI CTM 46.1538
256 4Y9J UCC 46.1538
257 1YMT DR9 47.561
258 4QJR PIZ 47.7551
259 1ZDT PEF 48.5477
260 1YP0 PEF 48.954
Pocket No.: 2; Query (leader) PDB : 4MG7; Ligand: 27H; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 4mg7.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZQE DXC None
2 4MA6 28E None
3 2GFD RDA None
4 2F2G HMH None
5 2Q4X HMH None
6 4DE2 DN3 None
7 3V2Q PLM None
8 4ZVV GN0 1.56863
9 4ZVV NAD 1.56863
10 3WCA FPS 1.56863
11 5J32 IPM 1.56863
12 4N7C AEF 1.70455
13 1J78 OLA 2.35294
14 1ZPD CIT 2.35294
15 1GNI OLA 2.7451
16 4U0I 0LI 2.7451
17 3Q8G PEE 2.7451
18 3PPM JG1 2.7451
19 5L1O 7PF 2.7451
20 4DOL PLM 2.76498
21 1OJ7 NZQ 3.13725
22 5U97 PIT 3.13725
23 2WT9 NIO 3.40426
24 3ABA FLI 3.52941
25 3R9C ECL 3.52941
26 4XNV BUR 3.52941
27 3COW 52H 3.52941
28 2QZT PLM 3.6036
29 5XJD 87L 3.63636
30 5BVT PAM 3.73134
31 2DM6 NAP 3.92157
32 3H78 BE2 4.31373
33 1TUV VK3 4.38596
34 3TL1 JRO 4.40252
35 1QNF FAD 4.70588
36 1QNF HDF 4.70588
37 1OQC FAD 4.8
38 3PFD FDA 5.09804
39 5OHJ 9VE 5.09804
40 3ETG GWD 5.09804
41 3GWT 066 5.09804
42 5UI2 EQ3 5.09804
43 4PSB GA3 5.16129
44 4ETZ C2E 5.4902
45 4ASE AV9 5.88235
46 1UDY FAD 5.88235
47 3PB9 1BN 5.88235
48 3GWN FAD 6.14035
49 5ECP ATP 6.66667
50 5W7B MYR 6.66667
51 2FDW D3G 6.66667
52 5B25 4QJ 7.05882
53 5UR1 YY9 7.45098
54 3CAQ NDP 7.84314
55 4R38 RBF 7.85714
56 2J07 HDF 8.23529
57 2J07 FAD 8.23529
58 5TUX ECH 9.01961
59 3BJC WAN 13.3333
60 5NM7 GLY 13.5338
61 4D7M TDC 15.2074
62 6BVK EAV 24.5509
63 6BVM EBV 24.5509
64 1RV1 IMZ 25.8824
65 1GVE CIT 46.1538
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