Receptor
PDB id Resolution Class Description Source Keywords
2QCX 2.2 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF BACILLUS SUBTILIS TENA Y112F MUTANT COM WITH FORMYL AMINOMETHYL PYRIMIDINE BACILLUS SUBTILIS UP-DOWN BUNDLE HYDROLASE
Ref.: MUTAGENESIS STUDIES ON TENA: A THIAMIN SALVAGE ENZY BACILLUS SUBTILIS BIOORG.CHEM. V. 36 29 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PF1 A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
210.233 C9 H14 N4 O2 Cc1nc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QCX 2.2 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF BACILLUS SUBTILIS TENA Y112F MUTANT COM WITH FORMYL AMINOMETHYL PYRIMIDINE BACILLUS SUBTILIS UP-DOWN BUNDLE HYDROLASE
Ref.: MUTAGENESIS STUDIES ON TENA: A THIAMIN SALVAGE ENZY BACILLUS SUBTILIS BIOORG.CHEM. V. 36 29 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QCX - PF1 C9 H14 N4 O2 Cc1ncc(c(n....
2 1YAK - HMH C6 H9 N3 O Cc1ncc(c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QCX - PF1 C9 H14 N4 O2 Cc1ncc(c(n....
2 1YAK - HMH C6 H9 N3 O Cc1ncc(c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QCX - PF1 C9 H14 N4 O2 Cc1ncc(c(n....
2 1YAK - HMH C6 H9 N3 O Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PF1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PF1 1 1
2 HMH 0.5 0.660377
3 NFM 0.462963 0.692308
4 NSP 0.44898 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QCX; Ligand: PF1; 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: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QCX; Ligand: PF1; 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: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QCX; Ligand: PF1; 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: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QCX; Ligand: PF1; 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: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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