Receptor
PDB id Resolution Class Description Source Keywords
3NC9 2.4 Å EC: 2.7.1.3 X-RAY STRUCTURE OF KETOHEXOKINASE COMPLEXED WITH AN INDAZOLE HOMO SAPIENS KETOHEXOKINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: ELECTRON DENSITY GUIDED FRAGMENT-BASED LEAD DISCOVE KETOHEXOKINASE INHIBITORS. J.MED.CHEM. V. 53 7979 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TR3 B:299;
B:300;
Valid;
Valid;
none;
none;
ic50 = 330 nM
366.48 C20 H22 N4 O S CSc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NC9 2.4 Å EC: 2.7.1.3 X-RAY STRUCTURE OF KETOHEXOKINASE COMPLEXED WITH AN INDAZOLE HOMO SAPIENS KETOHEXOKINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: ELECTRON DENSITY GUIDED FRAGMENT-BASED LEAD DISCOVE KETOHEXOKINASE INHIBITORS. J.MED.CHEM. V. 53 7979 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
2 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
3 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
4 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
5 3NBV - FRU C6 H12 O6 C([C@@H]1[....
6 5WBZ ic50 = 0.34 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
7 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
8 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HW1 - FRU C6 H12 O6 C([C@@H]1[....
2 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
3 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
4 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
5 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
6 3NBV - FRU C6 H12 O6 C([C@@H]1[....
7 5WBZ ic50 = 0.34 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
9 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HW1 - FRU C6 H12 O6 C([C@@H]1[....
2 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
3 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
4 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
5 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
6 3NBV - FRU C6 H12 O6 C([C@@H]1[....
7 5WBZ ic50 = 0.34 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
9 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TR3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TR3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NC9; Ligand: TR3; 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: 3nc9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NC9; Ligand: TR3; 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: 3nc9.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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