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 263 families.
1 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
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 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
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 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
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: 133
This union binding pocket(no: 1) in the query (biounit: 4mg8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XBT 3ZQ 0.008419 0.40519 None
2 4RJD TFP 0.01242 0.40412 None
3 2GFD RDA 0.01403 0.40381 None
4 1BGQ RDC 0.005957 0.42592 0.888889
5 1QY8 RDI 0.0047 0.40483 1.48699
6 2Z6D FMN 0.006482 0.41258 2.30769
7 1J78 OLA 0.005741 0.41545 2.35294
8 4QEK GLC 0.02906 0.40133 2.35294
9 1HN4 MJI 0.01163 0.44291 3.05344
10 2Z6C FMN 0.006169 0.41357 3.10078
11 4JB1 FAD 0.03588 0.40865 3.13725
12 4DXJ IPE 0.01906 0.40679 3.13725
13 4JB1 NAP 0.03918 0.40594 3.13725
14 3G5D 1N1 0.04979 0.40336 3.13725
15 2E5A LAQ 0.02051 0.40155 3.13725
16 3WYJ H78 0.01859 0.4316 3.16206
17 3IS2 FAD 0.01174 0.41321 3.24675
18 3D72 FAD 0.01046 0.41823 3.3557
19 1JR8 FAD 0.006828 0.4169 3.4188
20 4WQ2 3SU 0.00789 0.40671 3.46821
21 4LZJ 22H 0.009023 0.41439 3.52941
22 2OBD PCW 0.01644 0.4087 3.52941
23 4MNS 2AX 0.04266 0.40328 3.77358
24 1EWF PC1 0.005467 0.44222 3.92157
25 3LLI FAD 0.01078 0.41363 3.92157
26 3P9C SAH 0.02527 0.40193 3.92157
27 3L9R L9R 0.02929 0.40296 4.08163
28 5KOD IAC 0.001663 0.45799 4.31373
29 3PFD FDA 0.006571 0.43723 4.31373
30 2Q2Y MKR 0.01488 0.41858 4.31373
31 2Q2Y ADP 0.01599 0.41802 4.31373
32 4JJF FE9 0.01806 0.40421 4.31373
33 1NF8 BOG 0.002923 0.45144 4.34783
34 4F4P 0SB 0.02509 0.42093 4.70588
35 1OQC FAD 0.005144 0.42433 4.8
36 3MBG FAD 0.008039 0.41826 5.03597
37 1OLM VTQ 0.002547 0.4435 5.09804
38 3GWT 066 0.008658 0.42345 5.09804
39 1O6U PLM 0.005974 0.41016 5.09804
40 5UI2 EQ3 0.02491 0.40334 5.09804
41 4PSB GA3 0.01738 0.41102 5.16129
42 4B7P 9UN 0.007741 0.4394 5.21739
43 4ZBR DIF 0.01025 0.42109 5.4902
44 4ZBR NPS 0.01461 0.41241 5.4902
45 3D9F FAD 0.04014 0.40756 5.4902
46 3O55 FAD 0.005327 0.42675 5.6
47 3RV5 DXC 0.00002335 0.49971 5.61798
48 2CB8 MYA 0.01413 0.4116 5.74713
49 4WGF HX2 0.006431 0.41483 5.85366
50 3KP6 SAL 0.01318 0.42512 5.96026
51 5B4B LP5 0.01793 0.40564 6.04839
52 3GWN FAD 0.006325 0.41495 6.14035
53 4NMC FAD 0.02842 0.40459 6.27451
54 4NMC 2OP 0.02716 0.40459 6.27451
55 1YC4 43P 0.0008522 0.439 6.43939
56 3F3E LEU 0.004652 0.4436 6.66667
57 4ZWP M44 0.01344 0.40842 6.66667
58 4PJT 2YQ 0.01808 0.40671 6.66667
59 3A7R LAQ 0.02791 0.403 6.66667
60 3UMV FAD 0.02067 0.40007 6.66667
61 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.02171 0.41233 7.07071
62 1TV5 N8E 0.006158 0.4254 7.45098
63 2GJ3 FAD 0.0103 0.40332 7.5
64 3E85 BSU 0.007692 0.43383 7.59494
65 4R38 RBF 0.006009 0.41598 7.85714
66 3RYC GTP 0.02427 0.40165 7.86517
67 4XB4 45D 0.00609 0.41923 7.89474
68 5OCA 9QZ 0.005274 0.44652 7.93651
69 3G08 FEE 0.03064 0.41436 8.08081
70 4IGH 1EA 0.02776 0.42303 8.23529
71 4IGH ORO 0.02776 0.42303 8.23529
72 4IGH FMN 0.02776 0.42303 8.23529
73 5IR4 ZPE 0.01855 0.4176 8.23529
74 2J07 FAD 0.03196 0.41125 8.23529
75 4PFC 2QX 0.01225 0.40956 8.23529
76 3G9E RO7 0.00008514 0.52364 8.62745
77 1UUO BRF 0.02215 0.42374 9.01961
78 1UUO ORO 0.02196 0.42256 9.01961
79 1XVB 3BR 0.004422 0.4007 9.41177
80 4G28 0W8 0.003559 0.40273 9.80392
81 2WCJ M21 0.009833 0.40948 9.92908
82 5X8Q 82R 0.007829 0.41412 10.5882
83 4V24 GYR 0.01297 0.40692 10.9804
84 5U98 1KX 0.04013 0.4109 11.1111
85 3HUJ AGH 0.03224 0.41031 11.1111
86 5L2J 6UL 0.02628 0.42369 11.2245
87 5L2J 70E 0.03852 0.41605 11.2245
88 4ORM 2V6 0.04053 0.41372 11.3725
89 4ORM FMN 0.04053 0.41372 11.3725
90 4ORM ORO 0.04053 0.41372 11.3725
91 4M73 M72 0.02822 0.40474 11.3725
92 1M13 HYF 0.0005746 0.48046 11.7647
93 2GTE VA 0.01667 0.40026 12.0968
94 4XIZ LPP 0.01064 0.4203 12.8571
95 1UVC STE 0.001503 0.45595 13.1868
96 1NQ7 ARL 0.01105 0.40372 14.3443
97 3GYT DL4 0.000365 0.47826 15.1639
98 3B99 U51 0.00536 0.40525 15.2941
99 3UP3 XCA 0.0009653 0.45845 15.6379
100 3EWK FAD 0.004416 0.42025 17.6211
101 1DB1 VDX 0.0001987 0.50426 21.5686
102 3CIP ATP 0.01011 0.43176 30.4688
103 1T27 PCW 0.01181 0.42745 30.7692
104 2A3I C0R 0.0000000002121 0.76376 32.4111
105 1N83 CLR 0.0003657 0.48009 33.7255
106 5HCV 60R 0.00000000003904 0.68967 35.6863
107 4DK7 0KS 0.00006176 0.47241 36.0324
108 1HG4 LPP 0.000007547 0.56375 37.2549
109 2LBD REA 0.00006031 0.51698 38.0392
110 1XAP TTB 0.00001342 0.53842 39.2157
111 1YOK P6L 0.0000001422 0.66264 40
112 1YUC EPH 0.0000005742 0.61223 40
113 3OKI OKI 0.001903 0.40321 40.7725
114 3BQD DAY 0.00000009255 0.64123 40.7843
115 3DCT 064 0.00002977 0.53143 40.8511
116 1ZDU P3A 0.000001155 0.60027 41.6327
117 5UNJ RJW 0.0000002707 0.58884 41.6327
118 3FS1 MYR 0.000000007182 0.67851 41.7391
119 1FBY REA 0.0000001397 0.53157 41.841
120 3RUU 37G 0.000009816 0.56031 41.9214
121 5ICK FEZ 0.0001221 0.4599 41.9214
122 1G2N EPH 0.00002426 0.53349 41.9608
123 1FCZ 156 0.00002652 0.53167 42.5532
124 3H0A 9RA 0.00000004317 0.65022 42.9825
125 3H0A D30 0.002741 0.44198 42.9825
126 3KDU NKS 0.00005168 0.55115 46.1538
127 3EE4 MYR 0.001039 0.45321 46.1538
128 4ANW O92 0.02037 0.40538 46.1538
129 3FEI CTM 0.000561 0.40459 46.1538
130 1YMT DR9 0.00001419 0.55267 47.561
131 4QJR PIZ 0.00001353 0.54967 47.7551
132 1ZDT PEF 0.000001761 0.59381 48.5477
133 1YP0 PEF 0.000004458 0.5656 48.954
Pocket No.: 2; Query (leader) PDB : 4MG8; Ligand: 27J; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4mg8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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