Receptor
PDB id Resolution Class Description Source Keywords
3UUD 1.6 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH ESTRAD HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO BISPHENOLS PROVIDE GUIDELINES FOR RISK ASSESSMENT AND DISCOVER BISPHENOL A SUBSTITUTES. PROC.NATL.ACAD.SCI.USA V. 109 14930 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:554;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
EST A:600;
B:600;
Valid;
Valid;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
GOL A:1;
B:1;
B:553;
Invalid;
Invalid;
Invalid;
none;
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
3UUD 1.6 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH ESTRAD HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO BISPHENOLS PROVIDE GUIDELINES FOR RISK ASSESSMENT AND DISCOVER BISPHENOL A SUBSTITUTES. PROC.NATL.ACAD.SCI.USA V. 109 14930 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3UUD - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3UUD - EST C18 H24 O2 C[C@]12CC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3UUD - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UUD; Ligand: EST; Similar sites found: 162
This union binding pocket(no: 1) in the query (biounit: 3uud.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005528 0.45844 None
2 1QY8 RDI 0.001382 0.43902 None
3 1UO4 PIH 0.01388 0.41923 None
4 4RJD TFP 0.00946 0.41657 None
5 2F2G HMH 0.01114 0.41522 None
6 4XBT 3ZQ 0.006749 0.40964 None
7 4URN NOV 0.01403 0.40749 None
8 2NNQ T4B 0.03017 0.40328 None
9 3RET SAL 0.007953 0.40236 None
10 3RET PYR 0.007953 0.40236 None
11 2Q4X HMH 0.0208 0.40136 None
12 2ET1 GLV 0.01503 0.40695 1.49254
13 5DEY 59T 0.006203 0.44851 1.59363
14 3V1S 0LH 0.01155 0.41769 1.59363
15 5CSD ACD 0.002065 0.45868 1.88679
16 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004364 0.45096 2.39044
17 5D59 78M 0.01107 0.42978 2.39044
18 4V3I ASP LEU THR ARG PRO 0.009697 0.4228 2.39044
19 1J78 OLA 0.008567 0.40712 2.39044
20 5KOR GDP 0.01192 0.40218 2.39044
21 1RL4 BL5 0.007885 0.41773 2.65957
22 1ECM TSA 0.01221 0.40596 2.75229
23 4DOL PLM 0.005069 0.40014 2.76498
24 1GNI OLA 0.03613 0.4499 2.78884
25 5AZC PGT 0.03473 0.42425 2.78884
26 3Q8G PEE 0.02239 0.42142 2.78884
27 4M73 SAH 0.01317 0.42019 2.78884
28 4K7O EKZ 0.01019 0.41211 2.97619
29 2YLD CMO 0.02431 0.40018 3.14961
30 5JNN 6LM 0.01506 0.40235 3.15789
31 4FHT DHB 0.009913 0.41913 3.18471
32 2BP1 FLC 0.01097 0.42695 3.18725
33 3WYJ H78 0.03023 0.42047 3.18725
34 3G5D 1N1 0.03513 0.41127 3.18725
35 3KC1 2T6 0.009412 0.40512 3.18725
36 3NMV PYV 0.009403 0.4012 3.37079
37 2WT9 NIO 0.02034 0.40066 3.40426
38 1SBR VIB 0.01437 0.40696 3.5
39 2Q8H TF4 0.002633 0.45233 3.58566
40 3HP9 CF1 0.005085 0.43738 3.58566
41 4MRP GSH 0.02766 0.41231 3.58566
42 4XNV BUR 0.01509 0.41093 3.58566
43 2QZT PLM 0.01063 0.41528 3.6036
44 4N6W FLC 0.01029 0.40115 3.94737
45 1RTW MP5 0.01739 0.40279 4.09091
46 3NJQ NJQ 0.005894 0.42635 4.14508
47 4P3H 25G 0.007169 0.41591 4.14508
48 1NF8 BOG 0.003583 0.44558 4.34783
49 3NV6 CAM 0.005561 0.42446 4.38247
50 2Q2Y ADP 0.01465 0.41992 4.38247
51 2Q2Y MKR 0.01399 0.41992 4.38247
52 2J8Z NAP 0.01822 0.40531 4.38247
53 1YC4 43P 0.0002953 0.47237 4.78088
54 4F4P 0SB 0.01815 0.42824 4.78088
55 3OID TCL 0.009481 0.41602 4.78088
56 1ZOA 140 0.03264 0.40061 4.78088
57 1OQC FAD 0.00958 0.41162 4.8
58 3LXI CAM 0.01388 0.40829 5.17928
59 5HCN DAO 0.01489 0.40619 5.17928
60 1R6N 434 0.02207 0.40008 5.21327
61 4B7P 9UN 0.002779 0.46182 5.21739
62 4ZBR DIF 0.01281 0.41638 5.57769
63 4ZBR NPS 0.01211 0.41638 5.57769
64 2UUU PL3 0.04734 0.40518 5.57769
65 2CB8 MYA 0.01931 0.40433 5.74713
66 4WGF HX2 0.005635 0.41974 5.85366
67 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.007247 0.43061 5.85774
68 3KP6 SAL 0.006081 0.43925 5.96026
69 5B4B LP5 0.02023 0.40311 6.04839
70 2OFV 242 0.009946 0.42404 6.3745
71 1A05 IPM 0.01728 0.40437 6.77291
72 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.02591 0.42461 7.07071
73 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01262 0.41897 7.07071
74 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01901 0.41523 7.07071
75 2HHP FLC 0.00007291 0.54641 7.17131
76 3BPX SAL 0.02098 0.40297 7.43243
77 5UR1 YY9 0.01235 0.42555 7.56972
78 1TV5 N8E 0.009154 0.41678 7.56972
79 4XB4 45D 0.005561 0.42107 7.89474
80 5OCA 9QZ 0.007508 0.43533 7.93651
81 4IGH FMN 0.023 0.42733 8.36653
82 4IGH ORO 0.023 0.42733 8.36653
83 4IGH 1EA 0.023 0.42733 8.36653
84 4PFC 2QX 0.01589 0.40417 8.36653
85 3FUR Z12 0.00001951 0.57014 8.76494
86 5UC9 MYR 0.02207 0.40015 8.84956
87 3DLG GWE 0.03961 0.41307 9.16335
88 3N2O AG2 0.02072 0.40126 9.16335
89 1XVB 3BR 0.005572 0.41788 9.41177
90 4G28 0W8 0.003491 0.40085 9.80392
91 1JGS SAL 0.007705 0.42726 10.1449
92 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.03968 0.40335 11
93 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03453 0.40128 11
94 4X6F 3XU 0.02536 0.40802 11.1554
95 5L2J 6UL 0.04454 0.41155 11.2245
96 5L2J 70E 0.04678 0.41155 11.2245
97 3GXO MQA 0.01314 0.40441 11.5538
98 1PU7 39A 0.02038 0.41326 12.844
99 4XIZ LPP 0.02264 0.40428 12.8571
100 3GYT DL4 0.00003626 0.44584 15.1639
101 3B99 U51 0.003222 0.42448 15.5378
102 1MID LAP 0.01165 0.40268 16.4835
103 3EWK FAD 0.004735 0.41886 17.6211
104 3JZB 4HY 0.0002383 0.40506 20.3187
105 1DB1 VDX 0.00006415 0.52807 21.9123
106 5APK 76E 0.0000284 0.53828 22.3108
107 2XCM ADP 0.008536 0.40097 22.973
108 5IXK 6EW 0.001246 0.41627 24.5614
109 4ZOM 4Q3 0.001441 0.43819 24.8889
110 3B1M KRC 0.0008204 0.45797 26.3158
111 3V49 PK0 0.000000002044 0.58075 31.8725
112 2AX9 BHM 0.0000000008077 0.47219 31.8725
113 5L7G 6QE 0.000000000002295 0.85905 33.0677
114 4UDB CV7 0.00000000001882 0.6401 33.0677
115 5TWO 7MV 0.00002248 0.4736 33.3333
116 3KFC 61X 0.000005868 0.42839 36.6534
117 3L0E G58 0.00001238 0.44952 37.8486
118 1HG4 LPP 0.000008761 0.44292 37.8486
119 3AQT RCO 0.006915 0.42829 38.4615
120 2LBD REA 0.00001729 0.54254 38.6454
121 3KMZ EQO 0.000002626 0.46925 38.6454
122 3FS1 MYR 0.00000008912 0.60938 38.6957
123 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.009411 0.42055 38.6957
124 5K13 6Q7 0.000002021 0.57906 39.8374
125 1XAP TTB 0.000003392 0.51141 39.8406
126 4Q0A 4OA 0.0008432 0.4245 39.8406
127 4P6X HCY 0.000000003522 0.70373 40.239
128 1YOK P6L 0.000000136 0.66358 40.6375
129 1YUC EPH 0.000000896 0.49225 40.6375
130 4P6W MOF 0.00000003093 0.56155 41.0359
131 3RY9 1CA 0.00000000001968 0.74101 41.2
132 1M2Z DEX 0.000000003588 0.61915 41.4343
133 1NHZ 486 0.0000001267 0.54302 41.4343
134 5G5W R8C 0.00000001685 0.53 41.4343
135 1M2Z BOG 0.006772 0.42204 41.4343
136 5UNJ RJW 0.00000133 0.57575 41.6327
137 1ZDU P3A 0.000004438 0.4607 41.6327
138 4LSJ LSJ 0.0000000001404 0.77209 41.8327
139 1FBY REA 0.00000007176 0.54408 41.841
140 1FCZ 156 0.00001054 0.47116 42.5532
141 1G2N EPH 0.00003701 0.52488 42.6295
142 2R40 20E 0.0001365 0.43105 42.6295
143 2R40 EPH 0.00001921 0.42748 42.6295
144 5GIC DLC 0.0003534 0.4876 42.8
145 2Q1H AS4 0.00000000002501 0.7988 43.2
146 4E2J MOF 0.0000000009298 0.61085 43.2
147 3GN8 DEX 0.0000000008476 0.64029 43.3735
148 5UFS 1TA 0.0000000005377 0.62055 43.5484
149 1SR7 MOF 0.000000001264 0.75384 44.2231
150 4OAR 2S0 0.000000005816 0.61447 44.2231
151 5NTW 98N 0.0002967 0.49281 45
152 3SP6 IL2 0.00004201 0.47425 46.1538
153 3EE4 MYR 0.002197 0.4381 46.1538
154 5LX9 OLB 0.005428 0.40985 46.1538
155 4QJR PIZ 0.000005482 0.46681 46.9388
156 1YMT DR9 0.000005803 0.57121 47.1545
157 3FAL REA 0.000001066 0.57674 47.5207
158 3FAL LO2 0.000004257 0.44161 47.5207
159 3VRV YSD 0.0001244 0.53186 47.8088
160 2O4J VD4 0.0002331 0.41115 47.8088
161 1ZDT PEF 0.000003809 0.57787 48.5477
162 1YP0 PEF 0.00000887 0.47516 48.954
Pocket No.: 2; Query (leader) PDB : 3UUD; Ligand: EST; 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: 3uud.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UUD; Ligand: EST; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3uud.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UUD; Ligand: EST; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 3uud.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MA6 28E 0.01963 0.40015 None
2 4QEK GLC 0.03136 0.40038 2.39044
3 1OJ7 NZQ 0.01899 0.41023 3.18725
4 4OMJ 2TX 0.003678 0.44276 5.17928
5 2WTN FER 0.01478 0.4019 5.17928
6 5U9J GER 0.01166 0.40693 5.32544
7 3TDC 0EU 0.04866 0.40262 7.17131
8 2RKN LP3 0.008662 0.40068 7.79221
9 5IR4 ZPE 0.0289 0.40788 11.5538
10 5MW4 5JU 0.03814 0.4009 15.1394
11 3UP3 XCA 0.0009742 0.40017 15.6379
12 5X8Q 82R 0.009359 0.40331 21.5139
13 1N46 PFA 0.0004839 0.40357 22.3108
14 5LWY OLB 0.0009647 0.44366 46.1538
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