Receptor
PDB id Resolution Class Description Source Keywords
3OHI 2.3 Å EC: 4.1.2.13 STRUCTURE OF GIARDIA FRUCTOSE-1,6-BIPHOSPHATE ALDOLASE IN CO 3-HYDROXY-2-PYRIDONE GIARDIA INTESTINALIS CLASS II FRUCTOSE-16-BISPHOSPHATE ALDOLASE GLYCOLYTIC PATHLYASE
Ref.: RATIONAL DESIGN, SYNTHESIS AND EVALUATION OF FIRST GENERATION INHIBITORS OF THE GIARDIA LAMBLIA FRUCTOSE-1,6-BIPHOSPHATE ALDOLASE. J.INORG.BIOCHEM. V. 105 509 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HDX A:341;
B:343;
Valid;
Valid;
none;
none;
Ki = 14 uM
329.138 C8 H13 N O9 P2 C1=CN...
ZN A:340;
B:342;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GAY 1.8 Å EC: 4.1.2.13 STRUCTURE OF GIARDIA FRUCTOSE-1,6-BIPHOSPHATE ALDOLASE IN CO TAGATOSE-1,6-BIPHOSPHATE GIARDIA INTESTINALIS CLASS II FRUCTOSE-16-BISPHOSPHATE ALDOLASE GLYCOLYTIC PATHGIARDIA LAMBLIA DRUG TARGET GLYCOLYSIS LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE BINDING AND STEREOSELECTIVITY OF GIARDIA FRUCTOSE-1,6-BISPHOSPH ALDOLASE. BIOCHEMISTRY V. 48 3186 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
2 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
3 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
4 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
5 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
2 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
3 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
4 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
5 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4TO8 ic50 = 56.9 mM FLC C6 H5 O7 C(C(=O)[O-....
2 5UD0 - G3H C3 H7 O6 P C([C@H](C=....
3 3C52 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 5UCK - 13P C3 H7 O6 P C(C(=O)COP....
5 5UCN - 13P C3 H7 O6 P C(C(=O)COP....
6 3N9R Ki = 5.5 uM TD3 C6 H14 N O7 P C(CCO)CN(C....
7 5VJF - 13P C3 H7 O6 P C(C(=O)COP....
8 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
9 5UD2 - 13P C3 H7 O6 P C(C(=O)COP....
10 5UD4 - P6T C6 H14 O12 P2 C([C@H]([C....
11 5UCP - G3H C3 H7 O6 P C([C@H](C=....
12 5UD3 - P6F C6 H14 O12 P2 C([C@H]([C....
13 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
14 5UCZ - 13P C3 H7 O6 P C(C(=O)COP....
15 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
16 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
17 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
18 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
19 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
20 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HDX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HDX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HDX; Similar ligands found: 9
No: Ligand Similarity coefficient
1 PH4 0.9142
2 AHG 0.8928
3 P6T 0.8884
4 P6F 0.8819
5 SGN 0.8710
6 UBP 0.8580
7 GOS 0.8549
8 T34 0.8521
9 KK7 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GAY; Ligand: P6T; 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: 3gay.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GAY; Ligand: P6T; 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: 3gay.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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