Receptor
PDB id Resolution Class Description Source Keywords
4MGD 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH HPTE 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
27N A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
317.595 C14 H11 Cl3 O2 c1cc(...
EDO B:603;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL B: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
4MGD 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH HPTE 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 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
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 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
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 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 27N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 27N 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MGD; Ligand: 27N; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 4mgd.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GFD RDA 0.00263 0.43802 None
2 4WG0 CHD 0.008577 0.42192 None
3 4IEH 1E9 0.01497 0.40247 None
4 1BGQ RDC 0.002288 0.44572 0.888889
5 1QY8 RDI 0.001086 0.43261 1.48699
6 3V66 D3A 0.02821 0.40662 1.96078
7 1J78 OLA 0.006136 0.41389 2.35294
8 3LOO B4P 0.0184 0.41197 2.35294
9 3Q8G PEE 0.007413 0.44612 2.7451
10 5AZC PGT 0.01523 0.44351 2.7451
11 5V49 8WA 0.02333 0.40474 2.7451
12 1OJ7 NZQ 0.01001 0.4239 3.13725
13 4JB1 NAP 0.03304 0.40976 3.13725
14 3KC1 2T6 0.008735 0.40661 3.13725
15 4JB1 FAD 0.0404 0.40599 3.13725
16 5JNN 6LM 0.01079 0.40918 3.15789
17 3WYJ H78 0.03169 0.41939 3.16206
18 3IS2 FAD 0.01927 0.40285 3.24675
19 3D72 FAD 0.01804 0.40676 3.3557
20 1JR8 FAD 0.004941 0.42348 3.4188
21 3TGE TGE 0.03317 0.41257 3.52941
22 2ZCQ B65 0.0419 0.40052 3.52941
23 2QZT PLM 0.008231 0.42061 3.6036
24 4MNS 2AX 0.03154 0.41004 3.77358
25 1EWF PC1 0.002052 0.46337 3.92157
26 4P3H 25G 0.007301 0.41554 4.14508
27 1YKD CMP 0.004064 0.41989 4.31373
28 2Q2Y ADP 0.02901 0.40509 4.31373
29 2Q2Y MKR 0.02777 0.40509 4.31373
30 1NF8 BOG 0.002292 0.4557 4.34783
31 4F4P 0SB 0.0188 0.42744 4.70588
32 1OQC FAD 0.005655 0.42239 4.8
33 3MBG FAD 0.00746 0.41981 5.03597
34 5HCN DAO 0.01291 0.40929 5.09804
35 4BNU 9KQ 0.009929 0.40928 5.09804
36 4OMJ 2TX 0.02388 0.40314 5.09804
37 3LXI CAM 0.01856 0.40262 5.09804
38 2QE0 NAP 0.03817 0.40088 5.09804
39 4PSB GA3 0.02352 0.40457 5.16129
40 4B7P 9UN 0.006079 0.44469 5.21739
41 1HN4 MJI 0.009519 0.44746 5.34351
42 3RYC GTP 0.02473 0.40126 5.39326
43 2Q6B HR2 0.02932 0.42177 5.4902
44 3F3E LEU 0.01432 0.41942 5.4902
45 3D9F FAD 0.0302 0.41397 5.4902
46 4ZBR NPS 0.02016 0.40559 5.4902
47 4ZBR DIF 0.02128 0.40559 5.4902
48 2Z3U CRR 0.02392 0.40079 5.4902
49 3O55 FAD 0.005632 0.42561 5.6
50 3RV5 DXC 0.03701 0.40763 5.61798
51 2CB8 MYA 0.01146 0.41643 5.74713
52 4WGF HX2 0.006242 0.42143 5.85366
53 5JO1 6LM 0.01077 0.40423 5.88235
54 3KP6 SAL 0.006178 0.43902 5.96026
55 3GWN FAD 0.005847 0.41653 6.14035
56 3R1V AZB 0.01143 0.40952 6.29921
57 1YC4 43P 0.0005266 0.44813 6.43939
58 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.02466 0.40956 7.07071
59 1TV5 N8E 0.003163 0.43987 7.45098
60 5UR1 YY9 0.02127 0.4137 7.45098
61 3E85 BSU 0.01639 0.41749 7.59494
62 4XB4 45D 0.008977 0.41134 7.89474
63 5OCA 9QZ 0.002607 0.47282 7.93651
64 3G08 FEE 0.03412 0.41193 8.08081
65 3SCM LGN 0.04369 0.40701 8.21256
66 4IGH FMN 0.02666 0.42395 8.23529
67 4IGH ORO 0.02666 0.42395 8.23529
68 4IGH 1EA 0.02666 0.42395 8.23529
69 5IR4 ZPE 0.019 0.41707 8.23529
70 4PFC 2QX 0.01185 0.41025 8.23529
71 3G9E RO7 0.00002636 0.54842 8.62745
72 1UUO BRF 0.02573 0.42036 9.01961
73 1UUO ORO 0.02562 0.41908 9.01961
74 1XVB 3BR 0.004436 0.40094 9.41177
75 5K52 OCD 0.01401 0.40063 9.41177
76 4O4K 2PK 0.04522 0.40416 9.80392
77 2WCJ M21 0.001842 0.4435 9.92908
78 1JGS SAL 0.008514 0.42327 10.1449
79 3KDJ A8S 0.0106 0.40274 10.1961
80 5U98 1KX 0.025 0.42167 11.1111
81 3HUJ AGH 0.02817 0.41332 11.1111
82 5L2J 70E 0.04355 0.41321 11.2245
83 5L2J 6UL 0.04145 0.41321 11.2245
84 1M13 HYF 0.00005794 0.52861 11.7647
85 4XIZ LPP 0.01343 0.41538 12.8571
86 1UVC STE 0.001414 0.45722 13.1868
87 4WN5 MVC 0.007504 0.41498 13.913
88 1NQ7 ARL 0.008871 0.40814 14.3443
89 3GYT DL4 0.0001397 0.49782 15.1639
90 3B99 U51 0.002308 0.42084 15.2941
91 3UP3 XCA 0.002535 0.43876 15.6379
92 2BTO GTP 0.005092 0.42614 15.7407
93 3EWK FAD 0.003993 0.42226 17.6211
94 5X8Q 82R 0.01548 0.40023 21.1765
95 1DB1 VDX 0.00002864 0.54506 21.5686
96 3R96 AMP 0.03245 0.40074 21.8085
97 3R96 ACO 0.03245 0.40074 21.8085
98 2DYS PGV 0.01193 0.42016 23.2143
99 3CIP ATP 0.03311 0.40573 30.4688
100 1T27 PCW 0.01408 0.42362 30.7692
101 2A3I C0R 0.00000000001786 0.81365 32.4111
102 1N83 CLR 0.001164 0.45639 33.7255
103 5HCV 60R 0.0000000002578 0.65943 35.6863
104 4DK7 0KS 0.000014 0.49818 36.0324
105 1HG4 LPP 0.0002114 0.49492 37.2549
106 2LBD REA 0.00001675 0.5432 38.0392
107 3FS1 MYR 0.000001714 0.57075 38.6957
108 1XAP TTB 0.000007669 0.54964 39.2157
109 1YOK P6L 0.000000633 0.63086 40
110 1YUC EPH 0.000006584 0.56231 40
111 3BQD DAY 0.00000002334 0.669 40.7843
112 3DCT 064 0.0000003513 0.62229 40.8511
113 5UNJ RJW 0.000001744 0.55316 41.6327
114 1ZDU P3A 0.00004327 0.52576 41.6327
115 1FBY REA 0.000003669 0.48583 41.841
116 3RUU 37G 0.0000006038 0.61814 41.9214
117 5ICK FEZ 0.00004794 0.47751 41.9214
118 1G2N EPH 0.0005505 0.46989 41.9608
119 1FCZ 156 0.00000683 0.5593 42.5532
120 3H0A 9RA 0.000004245 0.55877 42.9825
121 3H0A D30 0.002441 0.44438 42.9825
122 3KDU NKS 0.00002595 0.56626 46.1538
123 3EE4 MYR 0.0009594 0.45482 46.1538
124 3FEI CTM 0.0003481 0.41347 46.1538
125 1YMT DR9 0.00001173 0.55661 46.3415
126 1YP0 PEF 0.00004208 0.52011 47.6987
127 4QJR PIZ 0.000007251 0.5625 47.7551
128 1ZDT PEF 0.000006049 0.56832 48.5477
Pocket No.: 2; Query (leader) PDB : 4MGD; Ligand: 27N; 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: 4mgd.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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