Receptor
PDB id Resolution Class Description Source Keywords
3UU7 2.2 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
2OH A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
228.286 C15 H16 O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UU7 2.2 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 3UU7 - 2OH C15 H16 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 30 families.
1 3UU7 - 2OH C15 H16 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 22 families.
1 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2OH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2OH 1 1
2 1OH 0.724138 0.9
3 0CZ 0.466667 0.653846
4 27L 0.454545 0.666667
5 HQE 0.409091 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UU7; Ligand: 2OH; 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: 3uu7.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found: 83
This union binding pocket(no: 2) in the query (biounit: 3uu7.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MEH THP 0.01503 0.4038 None
2 2ZFU SAH 0.02266 0.40446 1.39535
3 5CSD ACD 0.04092 0.4087 1.88679
4 1UHK CZN 0.02156 0.41455 2.6178
5 4DOL PLM 0.01857 0.40532 2.76498
6 5L92 C0R 0.03893 0.40337 2.78884
7 1OJ7 NZQ 0.01287 0.4361 3.18725
8 3OTH CLJ 0.005909 0.43254 3.18725
9 1EWF PC1 0.04283 0.41136 3.98406
10 3VC1 GST 0.04967 0.40863 3.98406
11 2X5W K2B 0.02832 0.40694 3.98406
12 3T50 FMN 0.02311 0.4023 4.6875
13 1YC4 43P 0.009267 0.41426 4.78088
14 3PFD FDA 0.03362 0.41628 5.17928
15 3GWT 066 0.04603 0.40173 5.17928
16 4Q0K GA3 0.01468 0.4065 5.55556
17 3VVY ET 0.01749 0.41657 5.6701
18 4J8T DOG 0.01866 0.40329 5.83942
19 3QP6 HL6 0.006496 0.42424 5.9761
20 4ELG 52J 0.0273 0.40496 6.62651
21 2EV1 OLA 0.007427 0.43282 7.65766
22 5ITV NAI 0.04057 0.40471 7.96813
23 4JR7 GNP 0.01795 0.40607 8.36653
24 3FUR Z12 0.0004088 0.52746 8.76494
25 2WCJ M21 0.01875 0.41197 9.92908
26 5APK 76E 0.0004222 0.50598 10.757
27 4ZOM 4Q3 0.01787 0.40424 12
28 1UVC STE 0.008965 0.43607 13.1868
29 3GYT DL4 0.008079 0.43255 15.1639
30 3B99 U51 0.01296 0.407 15.5378
31 3JZB 4HY 0.01813 0.41986 20.3187
32 1DB1 VDX 0.005153 0.45404 21.9123
33 1N46 PFA 0.002291 0.46425 22.3108
34 3B1M KRC 0.01006 0.42434 26.3158
35 2AX9 BHM 0.0000004136 0.68503 31.0757
36 3V49 PK0 0.000002745 0.61453 31.0757
37 5L7G 6QE 0.00000000004899 0.85442 33.0677
38 4UDB CV7 0.0000000005281 0.53936 33.0677
39 1N83 CLR 0.01442 0.42097 34.2629
40 3KFC 61X 0.00005529 0.55919 36.6534
41 1HG4 LPP 0.000004266 0.60892 37.8486
42 3L0E G58 0.0003925 0.50599 37.8486
43 2LBD REA 0.000422 0.50085 38.6454
44 3KMZ EQO 0.0006143 0.49579 38.6454
45 5K13 6Q7 0.00004705 0.54393 39.8374
46 1XAP TTB 0.00004012 0.54512 39.8406
47 4Q0A 4OA 0.02099 0.40443 39.8406
48 4P6X HCY 0.00000004286 0.69673 40.239
49 1YOK P6L 0.000004588 0.62195 40.6375
50 1YUC EPH 0.000008631 0.58867 40.6375
51 3OKI OKI 0.001461 0.49175 40.7725
52 4P6W MOF 0.0000001172 0.68032 41.0359
53 3RY9 1CA 0.00000000189 0.59395 41.2
54 1M2Z DEX 0.0000000286 0.7057 41.4343
55 1NHZ 486 0.000001073 0.63077 41.4343
56 5G5W R8C 0.00000007159 0.46502 41.4343
57 1ZDU P3A 0.00004847 0.55169 41.6327
58 5UNJ RJW 0.000209 0.4407 41.6327
59 3FS1 MYR 0.000000484 0.63363 41.7391
60 4LSJ LSJ 0.000000009925 0.73243 41.8327
61 1FBY REA 0.000003568 0.6063 41.841
62 1FCZ 156 0.0004362 0.49825 42.5532
63 2R40 EPH 0.00003241 0.56465 42.6295
64 1G2N EPH 0.00003955 0.55222 42.6295
65 2R40 20E 0.0006314 0.49175 42.6295
66 5GIC DLC 0.002014 0.47173 42.8
67 2Q1H AS4 0.000000003265 0.75023 43.2
68 4E2J MOF 0.000000009357 0.52408 43.2
69 3GN8 DEX 0.00000001252 0.724 43.3735
70 5UFS 1TA 0.000000004146 0.53534 43.5484
71 1SR7 MOF 0.00000003695 0.72643 44.2231
72 4OAR 2S0 0.0000001023 0.67746 44.2231
73 5NTW 98N 0.003057 0.46353 45
74 3SP6 IL2 0.001465 0.46334 46.1538
75 3EE4 MYR 0.007634 0.43051 46.1538
76 3FAL LO2 0.00007189 0.55151 47.5207
77 3FAL REA 0.00004976 0.52982 47.5207
78 1YMT DR9 0.000327 0.51182 47.561
79 4QJR PIZ 0.0003594 0.50627 47.7551
80 3VRV YSD 0.004501 0.47175 47.8088
81 2O4J VD4 0.02279 0.41329 47.8088
82 1ZDT PEF 0.00004146 0.55716 48.5477
83 1YP0 PEF 0.00004404 0.54765 48.954
Pocket No.: 3; Query (leader) PDB : 3UU7; Ligand: 2OH; 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: 3uu7.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found: 21
This union binding pocket(no: 4) in the query (biounit: 3uu7.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WX0 HXD 0.01448 0.41167 2.39044
2 3WBG 2AN 0.01739 0.40537 2.61438
3 3Q8G PEE 0.0275 0.43222 2.78884
4 4B1W LAB 0.008443 0.41594 2.78884
5 3NMQ 7PP 0.01717 0.40647 3.34728
6 1JQI FAD 0.01492 0.4349 3.98406
7 1RM0 D6P 0.02273 0.43549 4.38247
8 4KCF AKM 0.01144 0.4265 4.78088
9 3D9F FAD 0.04189 0.42178 4.78088
10 4PSB GA3 0.02609 0.41653 5.16129
11 2YNC YNC 0.03073 0.41764 5.17928
12 5UI2 EQ3 0.03701 0.40993 5.17928
13 3EPO MP5 0.01157 0.41859 5.57769
14 1UDY FAD 0.04906 0.42724 5.9761
15 1DQE BOM 0.01364 0.41721 6.56934
16 3SXF BK5 0.03593 0.41038 7.56972
17 4R38 RBF 0.02196 0.40679 7.85714
18 1VHD NAP 0.04562 0.4032 9.16335
19 2GTE VA 0.02661 0.40584 12.0968
20 1NQ7 ARL 0.02457 0.40185 14.3443
21 2XCM ADP 0.021 0.40112 21.6216
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