Receptor
PDB id Resolution Class Description Source Keywords
4AQL 1.99 Å EC: 3.5.4.3 HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR HOMO SAPIENS HYDROLASE PURINE METABOLISM
Ref.: PAN-PATHWAY BASED INTERACTION PROFILING OF FDA-APPR NUCLEOSIDE AND NUCLEOBASE ANALOGS WITH ENZYMES OF T NUCLEOTIDE METABOLISM. PLOS ONE V. 7 37724 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TXC A:1452;
 Valid;
 none;
 submit data
324.336 C13 H20 N6 O4 CC(C)...
ZN A:1451;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AQL 1.99 Å EC: 3.5.4.3 HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR HOMO SAPIENS HYDROLASE PURINE METABOLISM
Ref.: PAN-PATHWAY BASED INTERACTION PROFILING OF FDA-APPR NUCLEOSIDE AND NUCLEOBASE ANALOGS WITH ENZYMES OF T NUCLEOTIDE METABOLISM. PLOS ONE V. 7 37724 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AQL - TXC C13 H20 N6 O4 CC(C)[C@@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AQL - TXC C13 H20 N6 O4 CC(C)[C@@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AQL - TXC C13 H20 N6 O4 CC(C)[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TXC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 TXC 1 1
2 AC2 0.611111 0.887324
3 GA2 0.519481 0.824324
4 PE2 0.4375 0.783784
5 45T 0.404255 0.765432
6 6MS 0.402299 0.725
Similar Ligands (3D)
Ligand no: 1; Ligand: TXC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AQL; Ligand: TXC; 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: 4aql.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4AQL; Ligand: TXC; 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: 4aql.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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