Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4UZ A:500;
B:500;
Valid;
Valid;
none;
none;
Ki = 0.71 uM
313.303 C14 H19 N O7 c1ccc...
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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: 4UZ; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 4UZ 1 1
2 4V3 0.551282 0.642857
3 BG8 0.545455 0.891304
4 A2G 0.508475 0.808511
5 BM3 0.508475 0.808511
6 NDG 0.508475 0.808511
7 NAG 0.508475 0.808511
8 HSQ 0.508475 0.808511
9 NGA 0.508475 0.808511
10 4V5 0.507042 0.82
11 SIZ 0.446154 0.77551
12 STZ 0.441176 0.650794
13 BGN 0.432836 0.730769
14 YX1 0.426471 0.650794
15 9C1 0.42029 0.795918
16 JP5 0.416667 0.672727
17 A2G MBN GAL 0.416667 0.877551
18 SZS 0.402439 0.64
Similar Ligands (3D)
Ligand no: 1; Ligand: 4UZ; Similar ligands found: 15
No: Ligand Similarity coefficient
1 JPW 0.9197
2 9W8 0.9102
3 JP8 0.8898
4 4KN 0.8891
5 87C 0.8858
6 M0V 0.8813
7 G27 0.8758
8 87F 0.8756
9 4P9 0.8737
10 G50 0.8705
11 873 0.8669
12 CMZ 0.8654
13 BUN 0.8650
14 GYZ 0.8585
15 HH7 0.8530
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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