Receptor
PDB id Resolution Class Description Source Keywords
3UUA 2.05 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BISPHE 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
0CZ A:1;
B:1;
Valid;
Valid;
none;
none;
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336.229 C15 H10 F6 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UUA 2.05 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH BISPHE 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 3UUA - 0CZ C15 H10 F6 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 30 families.
1 3UUA - 0CZ C15 H10 F6 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 22 families.
1 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0CZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 0CZ 1 1
2 FCR 0.535714 0.695652
3 2OH 0.466667 0.653846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UUA; Ligand: 0CZ; Similar sites found: 118
This union binding pocket(no: 1) in the query (biounit: 3uua.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.006356 0.42389 None
2 3WHB DCC 0.02018 0.4162 None
3 4WG0 CHD 0.009569 0.4141 None
4 2GFD RDA 0.01456 0.41063 None
5 2ALG HP6 0.0132 0.40953 None
6 2ALG DAO 0.0132 0.40953 None
7 1BGQ RDC 0.01708 0.41149 0.888889
8 3WCA FPS 0.02255 0.40541 1.59363
9 3ORF NAD 0.02941 0.4033 1.59363
10 5CSD ACD 0.01673 0.42146 1.88679
11 3V66 D3A 0.03521 0.40848 1.99203
12 3LOO B4P 0.01949 0.41803 2.39044
13 4X8D AVI 0.01324 0.4105 2.39044
14 3Q8G PEE 0.004713 0.46492 2.78884
15 5V4R MGT 0.0212 0.40039 3.08642
16 5JNN 6LM 0.01445 0.4108 3.15789
17 3KC1 2T6 0.008547 0.41517 3.18725
18 3NMV PYV 0.01023 0.40747 3.37079
19 4LZJ 22H 0.01578 0.4104 3.58566
20 2CIG 1DG 0.04376 0.40605 3.77358
21 1EWF PC1 0.008193 0.44164 3.98406
22 4P3H 25G 0.01074 0.41559 4.14508
23 3OJI PYV 0.01288 0.40833 4.2328
24 1NF8 BOG 0.01122 0.41867 4.34783
25 3P0K FAD 0.0103 0.41648 4.38247
26 2Q2Y MKR 0.02764 0.41214 4.38247
27 3E8T UQ8 0.015 0.43868 4.54545
28 1YC4 43P 0.006706 0.41177 4.78088
29 4OMJ 2TX 0.001779 0.46776 5.17928
30 1OLM VTQ 0.002638 0.45207 5.17928
31 5HCN DAO 0.01026 0.40969 5.17928
32 1O6U PLM 0.01114 0.4057 5.17928
33 3FPF MTA 0.0465 0.40208 5.17928
34 4B7P 9UN 0.04654 0.40622 5.21739
35 3RYC GDP 0.0166 0.40929 5.39326
36 3RYC GTP 0.02937 0.40449 5.39326
37 4ZBR NPS 0.013 0.42258 5.57769
38 4ZBR DIF 0.01372 0.42258 5.57769
39 5JO1 6LM 0.01324 0.40776 5.9761
40 5B4B LP5 0.01162 0.42383 6.04839
41 4Q9M FPP 0.02147 0.41262 6.09756
42 4OIC A8S 0.01022 0.4075 6.28019
43 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.02732 0.40494 6.3745
44 1DQE BOM 0.007832 0.41886 6.56934
45 1TV5 N8E 0.005553 0.43386 7.56972
46 3JRS A8S 0.0161 0.40531 7.69231
47 4XB4 45D 0.01182 0.41353 7.89474
48 5OCA 9QZ 0.002073 0.47429 7.93651
49 3FUR Z12 0.00001074 0.59791 8.76494
50 3AHO 3A2 0.00572 0.43228 9.56175
51 2WCJ M21 0.002669 0.44526 9.92908
52 1JGS SAL 0.003711 0.42877 10.1449
53 3KDJ A8S 0.01002 0.41182 10.3586
54 5IR4 ZPE 0.0197 0.42357 11.5538
55 2GTE VA 0.01077 0.4171 12.0968
56 4IAE 1DX 0.01748 0.41719 12.6984
57 1UVC STE 0.002171 0.4578 13.1868
58 4WN5 MVC 0.01484 0.40866 13.913
59 1NQ7 ARL 0.008177 0.41795 14.3443
60 3GYT DL4 0.001004 0.46789 15.1639
61 3UP3 XCA 0.02267 0.40109 15.6379
62 2BTO GTP 0.003313 0.44402 15.7407
63 3EWK FAD 0.01327 0.40592 17.6211
64 3R96 AMP 0.02923 0.4099 18.617
65 3R96 ACO 0.02923 0.4099 18.617
66 3JZB 4HY 0.00005441 0.40884 20.3187
67 1DB1 VDX 0.0002086 0.51503 21.9123
68 1N46 PFA 0.0004139 0.49045 22.3108
69 5APK 76E 0.00619 0.43499 22.3108
70 2DYR PGV 0.02406 0.4143 23.2143
71 5IF4 6AK 0.02918 0.40104 24.5283
72 4ZOM 4Q3 0.006209 0.41784 24.8889
73 2AX9 BHM 0.00000004366 0.71533 31.8725
74 3V49 PK0 0.0000001361 0.66075 31.8725
75 5L7G 6QE 0.0000000002561 0.78876 33.0677
76 4UDB CV7 0.000000001303 0.56119 33.0677
77 5TWO 7MV 0.000001908 0.49768 33.3333
78 1N83 CLR 0.006016 0.43119 34.2629
79 3KFC 61X 0.000009093 0.58412 36.6534
80 3L0E G58 0.00001884 0.55904 37.8486
81 1HG4 LPP 0.001252 0.46822 37.8486
82 3KMZ EQO 0.00001867 0.55923 38.6454
83 2LBD REA 0.0001026 0.5186 38.6454
84 3FS1 MYR 0.00001952 0.53702 38.6957
85 5K13 6Q7 0.00006576 0.5218 39.8374
86 1XAP TTB 0.0001163 0.5075 39.8406
87 4P6X HCY 0.00000003623 0.67737 40.239
88 1YOK P6L 0.000006812 0.59549 40.6375
89 1YUC EPH 0.00002708 0.54719 40.6375
90 4P6W MOF 0.00000001861 0.54283 41.0359
91 3RY9 1CA 0.000000006139 0.61285 41.2
92 1M2Z DEX 0.0000000384 0.67614 41.4343
93 1NHZ 486 0.0000001353 0.6555 41.4343
94 5G5W R8C 0.00000001849 0.506 41.4343
95 1ZDU P3A 0.0001528 0.51194 41.6327
96 5UNJ RJW 0.00004875 0.47556 41.6327
97 4LSJ LSJ 0.000000001473 0.74823 41.8327
98 1FBY REA 0.0001022 0.51669 41.841
99 1FCZ 156 0.00003392 0.54026 42.5532
100 2R40 EPH 0.0009601 0.47554 42.6295
101 1G2N EPH 0.001734 0.45622 42.6295
102 2R40 20E 0.00589 0.43164 42.6295
103 2Q1H AS4 0.000000008168 0.70525 43.2
104 4E2J MOF 0.000000001285 0.58024 43.2
105 3GN8 DEX 0.00000001458 0.69651 43.3735
106 5UFS 1TA 0.000000004854 0.56013 43.5484
107 1SR7 MOF 0.000000008133 0.73662 44.2231
108 4OAR 2S0 0.00000006162 0.66619 44.2231
109 5NTW 98N 0.00225 0.45988 45
110 1YMT DR9 0.000897 0.47702 45.935
111 3SP6 IL2 0.0000508 0.52249 46.1538
112 3EE4 MYR 0.01437 0.40772 46.1538
113 4QJR PIZ 0.0005729 0.48345 46.9388
114 3FAL LO2 0.000006855 0.58859 47.5207
115 3FAL REA 0.00001824 0.53544 47.5207
116 1YP0 PEF 0.0002122 0.4991 47.6987
117 3VRV YSD 0.0001846 0.53513 47.8088
118 1ZDT PEF 0.0001152 0.51986 48.5477
Pocket No.: 2; Query (leader) PDB : 3UUA; Ligand: 0CZ; Similar sites found: 29
This union binding pocket(no: 2) in the query (biounit: 3uua.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BVM PLM 0.002305 0.43713 None
2 4BVM VCA 0.002522 0.43713 None
3 2QO4 CHD 0.009658 0.41861 None
4 4XBT FLC 0.005664 0.40901 None
5 2QM9 TDZ 0.01079 0.40592 None
6 4AZP A9M 0.007801 0.41582 1.44928
7 3QCP FAD 0.01404 0.40674 1.59363
8 3WBG 2AN 0.002333 0.4195 2.61438
9 1UHK CZN 0.01065 0.41245 2.6178
10 3G5D 1N1 0.02237 0.42144 3.18725
11 5A5W GUO 0.03757 0.40035 3.18725
12 5BVT PAM 0.0008994 0.41752 3.73134
13 4MNS 2AX 0.03016 0.41103 3.77358
14 3LLI FAD 0.01019 0.41479 3.98406
15 3PFD FDA 0.01286 0.42274 5.17928
16 3GWT 066 0.0174 0.40871 5.17928
17 2YNC YNC 0.02933 0.40193 5.17928
18 5U9J GER 0.004703 0.43126 5.32544
19 1IID NHM 0.009981 0.4292 6.3745
20 2OFV 242 0.03011 0.40034 6.3745
21 3RUG DB6 0.03057 0.40995 8.08081
22 1XVB BHL 0.02378 0.40941 9.41177
23 2WQP WQP 0.01714 0.40398 9.96016
24 4INW 1EY 0.008484 0.40526 10.7143
25 4UY1 TJM 0.008136 0.40588 11.4504
26 4C2X NHW 0.03284 0.40329 14.3426
27 1T27 PCW 0.03701 0.40243 30.7692
28 5GIC DLC 0.0001362 0.50745 42.8
29 2O4J VD4 0.0003088 0.40496 47.8088
Pocket No.: 3; Query (leader) PDB : 3UUA; Ligand: 0CZ; 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: 3uua.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UUA; Ligand: 0CZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3uua.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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