Receptor
PDB id Resolution Class Description Source Keywords
4MG9 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BUTYLP 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
27K A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
194.227 C11 H14 O3 CCCCO...
GOL A:602;
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
4MG9 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BUTYLP 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 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
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 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
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 4MG9 - 27K C11 H14 O3 CCCCOC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 27K; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 27K 1 1
2 36M 0.725 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MG9; Ligand: 27K; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4mg9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MG9; Ligand: 27K; Similar sites found: 103
This union binding pocket(no: 2) in the query (biounit: 4mg9.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.004401 0.452 None
2 2ALG HP6 0.01011 0.42422 None
3 2ALG DAO 0.01012 0.42421 None
4 4BVM VCA 0.01326 0.41978 None
5 4BVM PLM 0.01235 0.41973 None
6 1UO4 PIH 0.01535 0.41212 None
7 4WG0 CHD 0.01578 0.4002 None
8 4XVX P33 FDA 0.02057 0.42399 1.17647
9 1QY8 RDI 0.007743 0.42258 1.48699
10 5CSD ACD 0.002683 0.47289 1.88679
11 3O01 DXC 0.003225 0.45046 1.96078
12 1RL4 BL5 0.004453 0.43433 2.12766
13 5D59 78M 0.008274 0.45353 2.35294
14 5NJI 8Z2 0.02617 0.41009 2.35294
15 4P42 PEE 0.02872 0.40524 2.35294
16 3Q8G PEE 0.008186 0.46133 2.7451
17 2BP1 FLC 0.009022 0.42458 3.13725
18 3KC1 2T6 0.01727 0.40878 3.13725
19 4DXJ IPE 0.03763 0.40648 3.13725
20 4DXJ 0M9 0.03605 0.40517 3.13725
21 2YLD CMO 0.007889 0.41565 3.14961
22 3NMV PYV 0.003697 0.43874 3.37079
23 4WQ2 3SU 0.01722 0.407 3.46821
24 3HP9 CF1 0.002086 0.44932 3.52941
25 4MRP GSH 0.003429 0.43466 3.52941
26 4CLI 5P8 0.01956 0.43201 3.52941
27 2Q8H TF4 0.008235 0.42728 3.52941
28 4XNV BUR 0.01393 0.40253 3.52941
29 3LEO GSH 0.01725 0.40695 3.87097
30 3GFZ FMN 0.008137 0.41707 3.92157
31 5CXI 5TW 0.01814 0.40391 3.94089
32 4P3H 25G 0.008868 0.42884 4.14508
33 3NJQ NJQ 0.01228 0.40066 4.14508
34 4KWD JF2 0.0156 0.41917 4.31373
35 1NF8 BOG 0.007254 0.42482 4.34783
36 4OMJ 2TX 0.01079 0.43684 5.09804
37 5UI2 EQ3 0.03532 0.41016 5.09804
38 1R6N 434 0.01128 0.40616 5.21327
39 4B7P 9UN 0.02776 0.42611 5.21739
40 5K7K 6RJ 0.0141 0.42292 5.24109
41 3LDW ZOL 0.01529 0.42755 5.4902
42 2C0U FAD NBT 0.03731 0.41189 5.4902
43 4QOM PYG 0.02688 0.40062 5.88235
44 3KP6 SAL 0.00442 0.43773 5.96026
45 3G4G D71 0.02541 0.40017 6.27451
46 1X0P FAD 0.01539 0.40547 6.99301
47 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.04025 0.40809 7.07071
48 1TV5 N8E 0.002794 0.44642 7.45098
49 3JRS A8S 0.006676 0.42582 7.69231
50 4XB4 45D 0.01415 0.41832 7.89474
51 5OCA 9QZ 0.005942 0.42854 7.93651
52 5IR4 ZPE 0.0187 0.43309 8.23529
53 3G9E RO7 0.0002343 0.52717 8.62745
54 5JKG 6LF 0.02512 0.42131 8.62745
55 2P1C GG3 0.02736 0.4116 8.62745
56 2WOR 2AN 0.00712 0.41739 9
57 5TO8 7FM 0.04188 0.41007 9.01961
58 3AHO 3A2 0.03912 0.40079 9.41177
59 4NAT 2W5 0.03837 0.41217 10
60 1JGS SAL 0.01581 0.41143 10.1449
61 5JFS 6K0 0.0416 0.41116 10.5882
62 3ANP DCC 0.0324 0.40105 10.7843
63 5C9J STE 0.01176 0.41911 11.1111
64 5L2J 70E 0.0024 0.49945 11.2245
65 5L2J 6UL 0.002269 0.49945 11.2245
66 1M13 HYF 0.001367 0.48348 11.7647
67 1PU7 39A 0.01714 0.4162 13.3028
68 4MSG 2C6 0.04298 0.40653 13.8249
69 4WN5 MVC 0.02793 0.40139 13.913
70 5MW4 5JU 0.03044 0.42048 14.902
71 3GYT DL4 0.00003194 0.42206 15.1639
72 5KAU RHQ 0.02195 0.40343 15.7576
73 4OGN 2U5 0.02045 0.40501 20.9524
74 5X8Q 82R 0.01633 0.41509 21.1765
75 1DB1 VDX 0.0003853 0.51419 21.5686
76 3R96 ACO 0.01982 0.42694 21.8085
77 5IF4 6AK 0.02309 0.41429 24.5283
78 3B1M KRC 0.0001926 0.51254 26.3158
79 2A3I C0R 0.0000000001179 0.58959 32.4111
80 5HCV 60R 0.00000000135 0.57034 35.6863
81 4DK7 0KS 0.0001745 0.42323 36.0324
82 1HG4 LPP 0.000008169 0.41279 37.2549
83 2LBD REA 0.00001341 0.57872 38.0392
84 3AQT RCO 0.005685 0.42234 38.4615
85 1XAP TTB 0.000003161 0.48009 39.2157
86 1YOK P6L 0.000003131 0.63089 40
87 1YUC EPH 0.00003104 0.41253 40
88 3BQD DAY 0.0000002149 0.66394 40.7843
89 3DCT 064 0.00002515 0.41091 40.8511
90 5UNJ RJW 0.00004312 0.53578 41.6327
91 3FS1 MYR 0.0000003451 0.53986 41.7391
92 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.004944 0.42523 41.7391
93 1FBY REA 0.0000005246 0.47801 41.841
94 3RUU 37G 0.000005096 0.41194 41.9214
95 1G2N EPH 0.00006433 0.54129 41.9608
96 1FCZ 156 0.000004186 0.45029 42.5532
97 3H0A 9RA 0.0000005077 0.51756 42.9825
98 3KDU NKS 0.000186 0.54846 46.1538
99 3FEI CTM 0.004775 0.44441 46.1538
100 1YMT DR9 0.00009442 0.54021 47.561
101 4QJR PIZ 0.00006277 0.40821 47.7551
102 1ZDT PEF 0.00006656 0.54638 48.5477
103 1YP0 PEF 0.00008602 0.41114 48.954
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