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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 46 families.
1 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
5 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
6 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
7 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
8 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 5DXE - EST C18 H24 O2 C[C@]12CC[....
5 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
6 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
7 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
8 5HYR - EST C18 H24 O2 C[C@]12CC[....
9 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
10 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
11 5DXG - EST C18 H24 O2 C[C@]12CC[....
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 with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 3uu7.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2NNQ T4B None
2 1NWW HPN None
3 5D48 L96 None
4 1BGQ RDC 0.888889
5 5YVR NDP 1.59363
6 5CSD ACD 1.88679
7 4WX0 HXD 2.39044
8 6CB2 OLC 2.39044
9 3WBG 2AN 2.61438
10 1QIN GIP 2.73224
11 3Q8G PEE 2.78884
12 4B1W LAB 2.78884
13 1OJ7 NZQ 3.18725
14 3OTH CLJ 3.18725
15 6F7L FAD 3.18725
16 5OKT 9XK 3.18725
17 5XJ8 NKO 3.48259
18 5UC4 83S 3.63636
19 6F6E PLM 3.98406
20 1JQI FAD 3.98406
21 3VC1 GST 3.98406
22 2X5W K2B 3.98406
23 5KBZ 3B2 4.38247
24 3H78 BE2 4.38247
25 4KCF AKM 4.78088
26 4NDO ATP 4.78088
27 3D9F FAD 4.78088
28 3D9F N6C 4.78088
29 1YC4 43P 4.78088
30 5N5U AMP 4.78088
31 4PSB GA3 5.16129
32 3PFD FDA 5.17928
33 4LY9 S6P 5.17928
34 2YNC YNC 5.17928
35 5UI2 EQ3 5.17928
36 2YI0 YI0 5.24017
37 3EPO MP5 5.57769
38 6GBV FMN 5.57769
39 1UDY FAD 5.9761
40 2NXW TPP 5.9761
41 3GZ9 D32 6.3745
42 5BQS 4VN 6.3745
43 1DQE BOM 6.56934
44 4YRY FAD 6.77291
45 6H8S FSZ 6.77291
46 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
47 3RMK BML 7.22892
48 4R38 RBF 7.85714
49 1EGD FAD 7.96813
50 3QP8 HL0 8.15217
51 2P4Y C03 8.76494
52 3FUR Z12 8.76494
53 5TUX ECH 9.16335
54 1VHD NAP 9.16335
55 2WCJ M21 9.92908
56 5APK 76E 10.757
57 5IXK 6EW 11.8421
58 2GTE VA 12.0968
59 5HGR 45D 12.749
60 1UVC STE 13.1868
61 1NQ7 ARL 14.3443
62 3GYT DL4 15.1639
63 3JZB 4HY 20.3187
64 2XCM ADP 21.6216
65 1N46 PFA 22.3108
66 3B1M KRC 26.3158
67 2AX9 BHM 31.0757
68 3V49 PK0 31.0757
69 5MWY YNU 32.6693
70 5L7G 6QE 33.0677
71 4UDB CV7 33.0677
72 5TWO 7MV 33.3333
73 4S15 4D8 34.2629
74 3KFC 61X 36.6534
75 1HG4 LPP 37.8486
76 3L0E G58 37.8486
77 1VLJ NAP 38.4615
78 2LBD REA 38.6454
79 6FX0 E9T 38.6454
80 3KMZ EQO 38.6454
81 5K13 6Q7 39.8374
82 1XAP TTB 39.8406
83 4P6X HCY 40.239
84 1YOK P6L 40.6375
85 1YUC EPH 40.6375
86 4P6W MOF 41.0359
87 3RY9 1CA 41.2
88 1M2Z DEX 41.4343
89 5G5W R8C 41.4343
90 1NHZ 486 41.4343
91 1ZDU P3A 41.6327
92 5UNJ RJW 41.6327
93 6AD9 KK4 41.6667
94 3FS1 MYR 41.7391
95 4LSJ LSJ 41.8327
96 1FCZ 156 42.5532
97 2R40 EPH 42.6295
98 1G2N EPH 42.6295
99 2R40 20E 42.6295
100 2Q1H AS4 43.2
101 4E2J MOF 43.2
102 3GN8 DEX 43.3735
103 5UFS 1TA 43.5484
104 1SR7 MOF 44.2231
105 4OAR 2S0 44.2231
106 5NTW 98N 45
107 5LX9 OLB 46.1538
108 5LWY OLB 46.1538
109 3EE4 MYR 46.1538
110 5UC1 486 46.8468
111 3FAL LO2 47.5207
112 3FAL REA 47.5207
113 1YMT DR9 47.561
114 4QJR PIZ 47.7551
115 3VRV YSD 47.8088
116 1ZDT PEF 48.5477
Pocket No.: 2; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 3uu7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3MEH THP None
2 2ZFU SAH 1.39535
3 5FOI MY8 1.59363
4 6ES9 FAD 2.39044
5 1UHK CZN 2.6178
6 4DOL PLM 2.76498
7 1AFS TES 2.78884
8 5L92 C0R 2.78884
9 4XU6 TDA 3.33333
10 4P8K 38C 3.98406
11 4P8K FAD 3.98406
12 1EWF PC1 3.98406
13 6AC9 ANP 4.38247
14 3T50 FMN 4.6875
15 3D78 NBB 5.04202
16 3GWT 066 5.17928
17 5OHJ 9VE 5.17928
18 3VVY ET 5.6701
19 4J8T DOG 5.83942
20 3QP6 HL6 5.9761
21 4WUJ FMN 6.12245
22 4ELG 52J 6.62651
23 5BYK OAQ 6.77291
24 5BYK A3P 6.77291
25 5TIV A3P 7.17131
26 2EV1 OLA 7.65766
27 4JR7 GNP 8.36653
28 4G2R H1L 9.16335
29 1XON PIL 10.3586
30 5NTP 98E 11.3445
31 3B99 U51 15.5378
32 1MID LAP 16.4835
33 2BIF BOG 19.9203
34 1DB1 VDX 21.9123
35 4M8X KGQ 24.2424
36 1N83 CLR 34.2629
37 4Q0A 4OA 39.8406
38 3OKI OKI 40.7725
39 3SP6 IL2 46.1538
40 2O4J VD4 47.8088
41 1YP0 PEF 48.954
Pocket No.: 3; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3uu7.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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