Receptor
PDB id Resolution Class Description Source Keywords
5KBE 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN C WITH PHENOL ACINETOBACTER CALCOACETICUS TRANSCRIPTION AROMATIC SENSOR
Ref.: STRUCTURAL BASIS OF SELECTIVE AROMATIC POLLUTANT SE THE EFFECTOR BINDING DOMAIN OF MOPR, AN NTRC FAMILY TRANSCRIPTIONAL REGULATOR. ACS CHEM.BIOL. V. 11 2357 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:601;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
IPH B:302;
A:602;
Valid;
Valid;
none;
none;
Kd = 0.46 uM
94.111 C6 H6 O c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KBE 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN C WITH PHENOL ACINETOBACTER CALCOACETICUS TRANSCRIPTION AROMATIC SENSOR
Ref.: STRUCTURAL BASIS OF SELECTIVE AROMATIC POLLUTANT SE THE EFFECTOR BINDING DOMAIN OF MOPR, AN NTRC FAMILY TRANSCRIPTIONAL REGULATOR. ACS CHEM.BIOL. V. 11 2357 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5KBE Kd = 0.46 uM IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5KBE Kd = 0.46 uM IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5FS0 Kd = 0.6 uM 5JC C6 H4 Cl2 O c1cc(c(cc1....
2 5FRY Kd = 4 uM ERH C8 H10 O Cc1cc(cc(c....
3 5KBE Kd = 0.46 uM IPH C6 H6 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IPH 1 1
2 HQE 0.4375 0.769231
3 RCO 0.421053 0.666667
4 HX8 0.407407 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KBE; Ligand: IPH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5kbe.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KBE; Ligand: IPH; 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: 5kbe.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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