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 47 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 28 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 20 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: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 2OH 1 1
2 1OH 0.724138 0.9
3 H3W 0.483871 0.826087
4 0CZ 0.466667 0.653846
5 27L 0.454545 0.666667
6 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: 27
This union binding pocket(no: 1) in the query (biounit: 3uu7.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AX9 BHM 31.0757
2 5L7G 6QE 33.0677
3 4UDB CV7 33.0677
4 6GGG EYN 33.0677
5 4P6X HCY 40.239
6 4P6X HCY 40.239
7 4P6X HCY 40.239
8 4P6X HCY 40.239
9 4P6X HCY 40.239
10 4P6X HCY 40.239
11 3RY9 1CA 41.2
12 3RY9 1CA 41.2
13 1M2Z DEX 41.4343
14 1M2Z DEX 41.4343
15 5G5W R8C 41.4343
16 4LSJ LSJ 41.8327
17 4LSJ LSJ 41.8327
18 6NWK DEX 42.9719
19 2Q1H AS4 43.2
20 4E2J MOF 43.2
21 4E2J MOF 43.2
22 3GN8 DEX 43.3735
23 3GN8 DEX 43.3735
24 5UFS 1TA 43.5484
25 5UFS 1TA 43.5484
26 1SR7 MOF 44.2231
27 1SR7 MOF 44.2231
Pocket No.: 2; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 3uu7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5L7G 6QE 33.0677
2 4UDB CV7 33.0677
3 6GGG EYN 33.0677
4 4P6X HCY 40.239
5 4P6X HCY 40.239
6 4P6X HCY 40.239
7 4P6X HCY 40.239
8 3PLZ 470 40.6375
9 3RY9 1CA 41.2
10 3RY9 1CA 41.2
11 1M2Z DEX 41.4343
12 5G5W R8C 41.4343
13 4LSJ LSJ 41.8327
14 4LSJ LSJ 41.8327
15 6NWK DEX 42.9719
16 2Q1H AS4 43.2
17 4E2J MOF 43.2
18 4E2J MOF 43.2
19 3GN8 DEX 43.3735
20 3GN8 DEX 43.3735
21 5UFS 1TA 43.5484
22 5UFS 1TA 43.5484
23 1SR7 MOF 44.2231
24 1SR7 MOF 44.2231
Pocket No.: 3; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 3uu7.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5L7G 6QE 33.0677
2 4P6X HCY 40.239
3 4P6X HCY 40.239
4 4P6X HCY 40.239
5 4P6X HCY 40.239
6 3RY9 1CA 41.2
7 1M2Z DEX 41.4343
8 5G5W R8C 41.4343
9 4LSJ LSJ 41.8327
10 4LSJ LSJ 41.8327
11 6NWK DEX 42.9719
12 4E2J MOF 43.2
13 4E2J MOF 43.2
14 1SR7 MOF 44.2231
15 1SR7 MOF 44.2231
Pocket No.: 4; Query (leader) PDB : 3UU7; Ligand: 2OH; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 3uu7.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AX9 BHM 31.0757
2 1SR7 MOF 44.2231
3 1SR7 MOF 44.2231
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