Receptor
PDB id Resolution Class Description Source Keywords
5BRH 1.9 Å EC: 2.7.1.2 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI GLUCOKINASE IN COMPLE INHIBITOR DBT-GLCN TRYPANOSOMA CRUZI (STRAIN CL BRENER) TRANSFERASE HEXOSE KINASE TRANSFERASE-TRANSFERASE INHIBITO
Ref.: STRUCTURE-BASED APPROACH TO THE IDENTIFICATION OF A GROUP OF SELECTIVE GLUCOSAMINE ANALOGUE INHIBITORS TRYPANOSOMA CRUZI GLUCOKINASE. MOL.BIOCHEM.PARASITOL. V. 204 64 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4V3 A:500;
B:500;
 Valid;
Valid;
 none;
none;
 Ki = 4.1 uM
401.388 C16 H19 N O9 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BRE 2.5 Å EC: 2.7.1.2 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI GLUCOKINASE IN COMPLE INHIBITOR CBZ-GLCN TRYPANOSOMA CRUZI (STRAIN CL BRENER) TRANSFERASE HEXOSE KINASE TRANSFERASE-TRANSFERASE INHIBITO
Ref.: STRUCTURE-BASED APPROACH TO THE IDENTIFICATION OF A GROUP OF SELECTIVE GLUCOSAMINE ANALOGUE INHIBITORS TRYPANOSOMA CRUZI GLUCOKINASE. MOL.BIOCHEM.PARASITOL. V. 204 64 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5BRD Ki = 32 uM BG8 C13 H17 N O6 c1ccc(cc1)....
2 5BRE Ki = 0.71 uM 4UZ C14 H19 N O7 c1ccc(cc1)....
3 5BRH Ki = 4.1 uM 4V3 C16 H19 N O9 S c1ccc2c(c1....
4 2Q2R - BGC C6 H12 O6 C([C@@H]1[....
5 5BRF Ki = 1.3 uM 4V5 C15 H21 N O7 c1cc(ccc1C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5BRD Ki = 32 uM BG8 C13 H17 N O6 c1ccc(cc1)....
2 5BRE Ki = 0.71 uM 4UZ C14 H19 N O7 c1ccc(cc1)....
3 5BRH Ki = 4.1 uM 4V3 C16 H19 N O9 S c1ccc2c(c1....
4 2Q2R - BGC C6 H12 O6 C([C@@H]1[....
5 5BRF Ki = 1.3 uM 4V5 C15 H21 N O7 c1cc(ccc1C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5BRD Ki = 32 uM BG8 C13 H17 N O6 c1ccc(cc1)....
2 5BRE Ki = 0.71 uM 4UZ C14 H19 N O7 c1ccc(cc1)....
3 5BRH Ki = 4.1 uM 4V3 C16 H19 N O9 S c1ccc2c(c1....
4 2Q2R - BGC C6 H12 O6 C([C@@H]1[....
5 5BRF Ki = 1.3 uM 4V5 C15 H21 N O7 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4V3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4V3 1 1
2 4UZ 0.551282 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: 4V3; Similar ligands found: 1
No: Ligand Similarity coefficient
1 4V5 0.8852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BRE; Ligand: 4UZ; 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: 5bre.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BRE; Ligand: 4UZ; 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: 5bre.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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