Receptor
PDB id Resolution Class Description Source Keywords
5HWV 1.65 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF PAS1 COMPLEXED WITH TOLUENE PSEUDOMONAS PUTIDA (STRAIN F1 / ATCC 7ORGANISM_TAXID: 351746 PAS TWO-COMPONENT SIGNAL TRANSDUCTION TOLUENE TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO TOLUENE SENSING IN THE TODS SIGNAL TRANSDUCTION SYSTEM. J. BIOL. CHEM. V. 291 8575 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MBN B:201;
A:501;
Valid;
Valid;
none;
none;
Kd = 8.5 uM
92.138 C7 H8 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HWV 1.65 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF PAS1 COMPLEXED WITH TOLUENE PSEUDOMONAS PUTIDA (STRAIN F1 / ATCC 7ORGANISM_TAXID: 351746 PAS TWO-COMPONENT SIGNAL TRANSDUCTION TOLUENE TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO TOLUENE SENSING IN THE TODS SIGNAL TRANSDUCTION SYSTEM. J. BIOL. CHEM. V. 291 8575 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5HWV Kd = 8.5 uM MBN C7 H8 Cc1ccccc1
2 5HWW - XBZ C9 H12 Cc1ccc(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5HWV Kd = 8.5 uM MBN C7 H8 Cc1ccccc1
2 5HWW - XBZ C9 H12 Cc1ccc(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5HWV Kd = 8.5 uM MBN C7 H8 Cc1ccccc1
2 5HWW - XBZ C9 H12 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MBN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MBN 1 1
2 PXY 0.4375 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HWV; Ligand: MBN; 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: 5hwv.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HWV; Ligand: MBN; 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: 5hwv.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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