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 263 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 196 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 171 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: 129
This union binding pocket(no: 1) in the query (biounit: 4mg7.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.006739 0.44437 None
2 4RJD TFP 0.007814 0.42488 None
3 4XBT FLC 0.003482 0.42295 None
4 2NNQ T4B 0.0138 0.41337 None
5 4BVM VCA 0.006859 0.40935 None
6 4BVM PLM 0.007417 0.40613 None
7 1UO4 PIH 0.02233 0.40565 None
8 2W3L DRO 0.02372 0.40259 None
9 4URN NOV 0.02115 0.40245 None
10 1DTL BEP 0.01188 0.40234 None
11 1QY8 RDI 0.004395 0.40564 1.48699
12 5DEY 59T 0.003277 0.45452 1.56863
13 3V1S 0LH 0.01562 0.41141 1.56863
14 5CSD ACD 0.00582 0.43224 1.88679
15 4H07 IPH 0.01296 0.40557 1.94805
16 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005391 0.44958 2.35294
17 4V3I ASP LEU THR ARG PRO 0.01211 0.42071 2.35294
18 4WX0 HXD 0.003477 0.41885 2.35294
19 5D59 78M 0.02051 0.40979 2.35294
20 4P42 PEE 0.01205 0.40147 2.35294
21 3WBG 2AN 0.003154 0.42074 2.61438
22 4K7O EKZ 0.01409 0.41307 2.97619
23 2BP1 FLC 0.01058 0.43454 3.13725
24 3G5D 1N1 0.0123 0.42788 3.13725
25 2Z7I 742 0.03796 0.41103 3.13725
26 4JB1 FAD 0.0332 0.40434 3.13725
27 4JB1 NAP 0.03613 0.40178 3.13725
28 2YLD CMO 0.007366 0.42779 3.14961
29 3WYJ H78 0.02992 0.41456 3.16206
30 4FHT DHB 0.02486 0.40185 3.18471
31 2JAP J01 0.01426 0.40671 3.23887
32 1SBR VIB 0.01641 0.40806 3.5
33 3HP9 CF1 0.002428 0.46323 3.52941
34 2Q8H TF4 0.008252 0.43932 3.52941
35 4MRP GSH 0.0262 0.41763 3.52941
36 5EOB 5QQ 0.03714 0.40336 3.52941
37 4OB1 BUB 0.006485 0.43199 3.92157
38 1RTW MP5 0.01576 0.40895 4.09091
39 4P3H 25G 0.005259 0.41451 4.14508
40 3B6C SDN 0.02011 0.40356 4.2735
41 2Q2Y MKR 0.01436 0.41254 4.31373
42 2Q2Y ADP 0.01507 0.41254 4.31373
43 1QVJ RP5 0.0185 0.40689 4.31373
44 1NF8 BOG 0.003706 0.45014 4.34783
45 1TUV VK3 0.02981 0.4003 4.38596
46 4F4P 0SB 0.03625 0.4066 4.70588
47 3OID TCL 0.0192 0.40459 4.70588
48 3G4Q MCH 0.01326 0.4001 4.79452
49 3LXI CAM 0.009421 0.42113 5.09804
50 5HCN DAO 0.01645 0.408 5.09804
51 2WTN FER 0.009221 0.41606 5.17928
52 1R6N 434 0.009442 0.4246 5.21327
53 4B7P 9UN 0.0231 0.40898 5.21739
54 5LIA 6XN 0.03246 0.41394 5.4902
55 4UBS DIF 0.01663 0.40739 5.4902
56 3RV5 DXC 0.0003859 0.47312 5.61798
57 2CB8 MYA 0.01862 0.40942 5.74713
58 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01676 0.41351 5.85774
59 4TWP AXI 0.007275 0.44552 5.88235
60 3KP6 SAL 0.007378 0.43779 5.96026
61 5B4B LP5 0.01165 0.4077 6.04839
62 1YC4 43P 0.002582 0.40183 6.43939
63 5EW9 5VC 0.04708 0.41825 6.66667
64 4ZWP M44 0.01673 0.40763 6.66667
65 1A05 IPM 0.02339 0.40054 6.66667
66 2HHP FLC 0.00008185 0.55349 7.05882
67 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.01893 0.42524 7.07071
68 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.00615 0.4231 7.07071
69 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01159 0.41897 7.07071
70 3P9T TCL 0.01327 0.40403 7.30594
71 1TV5 N8E 0.008117 0.42358 7.45098
72 5UR1 YY9 0.0207 0.40781 7.45098
73 3QCQ 3Q0 0.04431 0.41413 7.84314
74 5OCA 9QZ 0.003299 0.4626 7.93651
75 4IGH 1EA 0.03095 0.4144 8.23529
76 4IGH ORO 0.03095 0.4144 8.23529
77 4IGH FMN 0.03095 0.4144 8.23529
78 4PFC 2QX 0.009775 0.40708 8.23529
79 3G9E RO7 0.00007368 0.51521 8.62745
80 5UC9 MYR 0.0176 0.40218 8.84956
81 1XVB 3BR 0.007976 0.41468 9.41177
82 4DOO DAO 0.009047 0.40398 9.7561
83 2WCJ M21 0.001221 0.44285 9.92908
84 1JGS SAL 0.004354 0.43052 10.1449
85 4X6F 3XU 0.01414 0.41387 10.9804
86 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.02074 0.40591 11
87 5U98 1KX 0.01748 0.42314 11.1111
88 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.0112 0.40976 11.1111
89 5L2J 70E 0.009311 0.44141 11.2245
90 5L2J 6UL 0.008784 0.44141 11.2245
91 1M13 HYF 0.0008402 0.46316 11.7647
92 5HGR 45D 0.01749 0.40427 12.549
93 4XIZ LPP 0.01882 0.40165 12.8571
94 1NQ7 ARL 0.004119 0.40086 14.3443
95 3GYT DL4 0.0000453 0.45443 15.1639
96 3B99 U51 0.00207 0.4379 15.2941
97 3UP3 XCA 0.0006637 0.41331 15.6379
98 1DB1 VDX 0.0001034 0.50683 21.5686
99 3B1M KRC 0.001385 0.43852 26.3158
100 2A3I C0R 0.00000000003382 0.70635 32.4111
101 5HCV 60R 0.00000000006414 0.71371 35.6863
102 4DK7 0KS 0.00004694 0.48752 36.0324
103 1HG4 LPP 0.000001117 0.48581 37.2549
104 2LBD REA 0.000005821 0.5511 38.0392
105 3AQT RCO 0.01231 0.4184 38.4615
106 1R55 097 0.01158 0.41117 38.4615
107 1XAP TTB 0.000001115 0.54486 39.2157
108 1YOK P6L 0.00000006042 0.66309 40
109 1YUC EPH 0.000000261 0.5282 40
110 3OKI OKI 0.002745 0.4066 40.7725
111 3BQD DAY 0.00000001013 0.66649 40.7843
112 3DCT 064 0.000005743 0.47844 40.8511
113 5UNJ RJW 0.0000006471 0.56851 41.6327
114 1ZDU P3A 0.000002109 0.48818 41.6327
115 3FS1 MYR 0.0000001505 0.59577 41.7391
116 1FBY REA 0.00000001897 0.57904 41.841
117 3RUU 37G 0.000002832 0.46786 41.9214
118 5ICK FEZ 0.0002348 0.4584 41.9214
119 1G2N EPH 0.000001941 0.57023 41.9608
120 1FCZ 156 0.00000274 0.50021 42.5532
121 3H0A 9RA 0.000000005132 0.67272 42.9825
122 3H0A D30 0.004668 0.42316 42.9825
123 3KDU NKS 0.00008683 0.52843 46.1538
124 3EE4 MYR 0.0009007 0.44683 46.1538
125 3FEI CTM 0.001554 0.43997 46.1538
126 1YMT DR9 0.000002797 0.57197 47.561
127 4QJR PIZ 0.000001623 0.49504 47.7551
128 1ZDT PEF 0.0000003171 0.61291 48.5477
129 1YP0 PEF 0.000001279 0.52195 48.954
Pocket No.: 2; Query (leader) PDB : 4MG7; Ligand: 27H; 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: 4mg7.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback