Receptor
PDB id Resolution Class Description Source Keywords
2QA8 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND MUTANT 537S COMPLEXED WITH GENISTEIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: NFKAPPAB SELECTIVITY OF ESTROGEN RECEPTOR LIGANDS R BY COMPARATIVE CRYSTALLOGRAPHIC ANALYSES NAT.CHEM.BIOL. V. 4 241 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GEN A:600;
B:600;
Valid;
Valid;
none;
none;
submit data
270.237 C15 H10 O5 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QA8 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ESTROGEN RECEPTOR ALPHA LIGAND BIND MUTANT 537S COMPLEXED WITH GENISTEIN HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: NFKAPPAB SELECTIVITY OF ESTROGEN RECEPTOR LIGANDS R BY COMPARATIVE CRYSTALLOGRAPHIC ANALYSES NAT.CHEM.BIOL. V. 4 241 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 families.
1 2QA8 - GEN C15 H10 O5 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 263 families.
1 2QA8 - GEN C15 H10 O5 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 221 families.
1 2QA8 - GEN C15 H10 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GEN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GEN 1 1
2 G7G 0.5 0.810811
3 KMP 0.4375 0.935484
4 HMO 0.411765 0.848485
5 AGI 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QA8; Ligand: GEN; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 2qa8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3V49 PK0 31.0078
2 5HCV 60R 31.9066
3 5L7G 6QE 32.1705
4 4P6X HCY 39.6078
5 4LSJ LSJ 40.6977
6 3RY9 1CA 41.2
7 3RY9 1CA 41.2
8 6NWK DEX 42.9719
9 1SR7 MOF 43.0233
10 1SR7 MOF 43.0233
Pocket No.: 2; Query (leader) PDB : 2QA8; Ligand: GEN; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 2qa8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3V49 PK0 31.0078
2 5HCV 60R 31.9066
3 5L7G 6QE 32.1705
4 4LSJ LSJ 40.6977
5 3RY9 1CA 41.2
6 3RY9 1CA 41.2
7 1SR7 MOF 43.0233
8 1SR7 MOF 43.0233
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