Receptor
PDB id Resolution Class Description Source Keywords
4MGB 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH TCBPA 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
XDH A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
366.067 C15 H12 Cl4 O2 CC(C)...
GOL B:603;
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
4MGB 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH TCBPA 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 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
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 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
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 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XDH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 XDH 1 1
2 XDI 0.424242 0.928571
3 PCQ 0.4 0.785714
4 T6C 0.4 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MGB; Ligand: XDH; 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: 4mgb.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MGB; Ligand: XDH; Similar sites found: 123
This union binding pocket(no: 2) in the query (biounit: 4mgb.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.004031 0.44634 None
2 2NNQ T4B 0.00661 0.42856 None
3 1UO4 PIH 0.0142 0.42005 None
4 4BVM VCA 0.006709 0.40978 None
5 2F2G HMH 0.01686 0.40953 None
6 4BVM PLM 0.006368 0.40908 None
7 2Q4X HMH 0.02051 0.40608 None
8 4URN NOV 0.01943 0.40433 None
9 4RJD TFP 0.02256 0.40101 None
10 1QY8 RDI 0.002208 0.41809 1.48699
11 5DEY 59T 0.01446 0.42292 1.56863
12 5CSD ACD 0.002428 0.44685 1.88679
13 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.006754 0.44215 2.35294
14 4V3I ASP LEU THR ARG PRO 0.01371 0.41771 2.35294
15 5D59 78M 0.01922 0.41115 2.35294
16 4WX0 HXD 0.00749 0.40395 2.35294
17 5JP0 BGC 0.02036 0.40329 2.35294
18 3WBG 2AN 0.00272 0.42361 2.61438
19 3Q8G PEE 0.02014 0.41729 2.7451
20 1B4N GUA 0.01506 0.41118 2.7451
21 3MA0 XYP 0.01988 0.40583 2.7451
22 1ECM TSA 0.01725 0.40261 2.75229
23 5HZ9 5M8 0.003691 0.40839 2.96296
24 4K7O EKZ 0.02163 0.40222 2.97619
25 3IA4 MTX 0.00929 0.40346 3.08642
26 2BP1 FLC 0.007573 0.43743 3.13725
27 1M1B SPV 0.009898 0.42082 3.13725
28 3G5D 1N1 0.04004 0.40243 3.13725
29 2YLD CMO 0.008778 0.42246 3.14961
30 3WYJ H78 0.04716 0.40449 3.16206
31 2JAP J01 0.01218 0.41009 3.23887
32 2WT9 NIO 0.01989 0.40541 3.40426
33 4WQ2 3SU 0.006504 0.40304 3.46821
34 1SBR VIB 0.01141 0.41609 3.5
35 2Q8H TF4 0.001152 0.49161 3.52941
36 4MRP GSH 0.003571 0.44197 3.52941
37 3HP9 CF1 0.009908 0.42948 3.52941
38 2PYW SR1 0.01321 0.4135 3.52941
39 4XNV BUR 0.02368 0.40246 3.52941
40 2QZT PLM 0.009811 0.40981 3.6036
41 5BVT PAM 0.002339 0.41014 3.73134
42 3LE7 ADE 0.01282 0.41575 3.92157
43 4OB1 BUB 0.01949 0.40767 3.92157
44 3DAG FEG 0.01297 0.40148 3.92157
45 3P2H MTA 0.0154 0.40786 3.9801
46 1RTW MP5 0.01728 0.40691 4.09091
47 3NJQ NJQ 0.008699 0.42206 4.14508
48 4P3H 25G 0.009201 0.40363 4.14508
49 1NF8 BOG 0.006618 0.43409 4.34783
50 3TL1 JRO 0.02227 0.4013 4.40252
51 3OID TCL 0.008703 0.42205 4.70588
52 4F4P 0SB 0.02663 0.41333 4.70588
53 1OQC FAD 0.01028 0.4046 4.8
54 3MBG FAD 0.01244 0.4023 5.03597
55 5UI2 EQ3 0.0203 0.40122 5.09804
56 1ZGA HMK 0.01318 0.40023 5.09804
57 4B7P 9UN 0.007027 0.43408 5.21739
58 4EXO PYR 0.0112 0.41886 5.47945
59 4ETZ C2E 0.01523 0.41658 5.4902
60 2CB8 MYA 0.01811 0.40997 5.74713
61 4WGF HX2 0.006751 0.42559 5.85366
62 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01255 0.42107 5.85774
63 4TWP AXI 0.03498 0.41111 5.88235
64 3KP6 SAL 0.006174 0.44232 5.96026
65 5B4B LP5 0.00601 0.42228 6.04839
66 1YC4 43P 0.0006145 0.46255 6.43939
67 5HWK BEZ 0.01874 0.40423 6.66667
68 1A05 IPM 0.02115 0.40312 6.66667
69 2HHP FLC 0.00008124 0.55263 7.05882
70 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01718 0.40234 7.07071
71 1TV5 N8E 0.01797 0.40605 7.45098
72 5OCA 9QZ 0.004498 0.45712 7.93651
73 4IGH FMN 0.0336 0.41259 8.23529
74 4IGH ORO 0.0336 0.41259 8.23529
75 4IGH 1EA 0.0336 0.41259 8.23529
76 5IR4 ZPE 0.02398 0.40562 8.23529
77 3G9E RO7 0.0003772 0.48214 8.62745
78 5UC9 MYR 0.01005 0.41423 8.84956
79 1XVB 3BR 0.009233 0.41163 9.41177
80 3AHO 3A2 0.007239 0.4115 9.41177
81 4DOO DAO 0.00845 0.40534 9.7561
82 1JGS SAL 0.003108 0.43502 10.1449
83 4X6F 3XU 0.01888 0.40786 10.9804
84 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.02583 0.4066 11
85 5L2J 6UL 0.02029 0.4231 11.2245
86 5L2J 70E 0.02143 0.4231 11.2245
87 3GXO MQA 0.01382 0.40737 11.3725
88 2FXU ATP 0.04656 0.40299 11.3725
89 1M13 HYF 0.00007722 0.51115 11.7647
90 4XIZ LPP 0.0174 0.40324 12.8571
91 3GYT DL4 0.00003593 0.45691 15.1639
92 3B99 U51 0.004195 0.42354 15.2941
93 3UP3 XCA 0.0008595 0.40899 15.6379
94 1DB1 VDX 0.0000139 0.54732 21.5686
95 3B1M KRC 0.00153 0.43661 26.3158
96 2A3I C0R 0.00000000004063 0.70323 32.4111
97 5HCV 60R 0.00000000004754 0.71826 35.6863
98 4DK7 0KS 0.000004829 0.52943 36.0324
99 1HG4 LPP 0.000001333 0.48595 37.2549
100 2LBD REA 0.00000357 0.56068 38.0392
101 3AQT RCO 0.01826 0.40962 38.4615
102 3FS1 MYR 0.00000007918 0.60713 38.6957
103 1XAP TTB 0.000001318 0.54218 39.2157
104 1YOK P6L 0.00000001366 0.6934 40
105 1YUC EPH 0.0000003571 0.5235 40
106 3BQD DAY 0.000000006676 0.67452 40.7843
107 3DCT 064 0.00000544 0.47857 40.8511
108 5UNJ RJW 0.0000004616 0.57457 41.6327
109 1ZDU P3A 0.0000004878 0.50826 41.6327
110 1FBY REA 0.0000002452 0.54087 41.841
111 5ICK FEZ 0.00007537 0.47965 41.9214
112 3RUU 37G 0.000001389 0.47469 41.9214
113 1G2N EPH 0.000003503 0.55873 41.9608
114 1FCZ 156 0.000004058 0.49721 42.5532
115 3H0A 9RA 0.00000003763 0.61754 42.9825
116 3KDU NKS 0.00005951 0.53639 46.1538
117 3EE4 MYR 0.001102 0.44294 46.1538
118 3FEI CTM 0.002176 0.4334 46.1538
119 1GVE CIT 0.01244 0.41781 46.1538
120 1YMT DR9 0.000001474 0.58468 46.3415
121 1YP0 PEF 0.0000008342 0.52993 47.6987
122 4QJR PIZ 0.000001975 0.49361 47.7551
123 1ZDT PEF 0.0000001706 0.62516 48.5477
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