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: 14
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 5MWY YNU 32.6693
3 5L7G 6QE 33.0677
4 4UDB CV7 33.0677
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 2Q1H AS4 43.2
11 4E2J MOF 43.2
12 3GN8 DEX 43.3735
13 5UFS 1TA 43.5484
14 1SR7 MOF 44.2231
Pocket No.: 2; 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: 2) in the query (biounit: 3uu7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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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