Receptor
PDB id Resolution Class Description Source Keywords
3GB6 2 Å EC: 4.1.2.13 STRUCTURE OF GIARDIA FRUCTOSE-1,6-BIPHOSPHATE ALDOLASE D83A COMPLEX WITH FRUCTOSE-1,6-BISPHOSPHATE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6F A:327;
B:329;
 Valid;
Valid;
 none;
none;
 submit data
340.116 C6 H14 O12 P2 C([C@...
ZN A:326;
A:330;
B:328;
B:331;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
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: P6F; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 P6F 1 1
2 P6T 1 1
3 2FP 1 1
4 TG6 0.7 0.971429
5 F6R 0.7 0.971429
6 XBP 0.634146 0.942857
7 RUB 0.634146 0.942857
8 R10 0.609756 0.942857
9 PA5 0.609756 0.942857
10 I22 0.555556 0.971429
11 PAN 0.555556 0.702128
12 9C2 0.543478 0.6875
13 M2P 0.526316 0.970588
14 GOS 0.526316 0.970588
15 LG6 0.511111 0.942857
16 6PG 0.511111 0.942857
17 HMS 0.5 0.944444
18 5SP 0.5 0.944444
19 5RP 0.5 0.944444
20 O1B 0.480769 0.68
21 KD0 0.479167 0.942857
22 LXP 0.47619 0.888889
23 A5P 0.47619 0.888889
24 LX1 0.47619 0.861111
25 DX5 0.47619 0.888889
26 DER 0.465116 0.942857
27 DEZ 0.465116 0.942857
28 S6P 0.465116 0.914286
29 MRU 0.458333 0.825
30 DXP 0.454545 0.861111
31 TX4 0.444444 0.659574
32 DG6 0.444444 0.864865
33 R52 0.444444 0.970588
34 R5P 0.444444 0.970588
35 HG3 0.435897 0.828571
36 52L 0.431373 0.717391
37 RES 0.425532 0.702128
38 AGP 0.425532 0.744186
39 M6R 0.425532 0.744186
40 G6Q 0.425532 0.970588
41 1NT 0.418182 0.942857
42 4TP 0.413043 0.785714
43 FQ8 0.408163 0.916667
44 LRY 0.407407 0.75
45 H4P 0.403846 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: P6F; Similar ligands found: 4
No: Ligand Similarity coefficient
1 PH4 0.8902
2 TD4 0.8871
3 HDX 0.8819
4 SCK 0.8523
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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