Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6T A:327;
B:329;
Valid;
Valid;
none;
none;
Kd = 20 nM
340.116 C6 H14 O12 P2 C([C@...
ZN A:326;
B:328;
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 (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 5VJF - 13P C3 H7 O6 P C(C(=O)COP....
7 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 5UD2 - 13P C3 H7 O6 P C(C(=O)COP....
9 5UD4 - P6T C6 H14 O12 P2 C([C@H]([C....
10 5UCP - G3H C3 H7 O6 P C([C@H](C=....
11 5UD3 - P6F C6 H14 O12 P2 C([C@H]([C....
12 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
13 5UCZ - 13P C3 H7 O6 P C(C(=O)COP....
14 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
15 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
16 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
17 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
18 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
19 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P6T; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 P6T 1 1
2 2FP 1 1
3 P6F 1 1
4 F6R 0.7 0.971429
5 TG6 0.7 0.971429
6 RUB 0.634146 0.942857
7 XBP 0.634146 0.942857
8 PA5 0.609756 0.942857
9 R10 0.609756 0.942857
10 I22 0.555556 0.971429
11 PAN 0.555556 0.702128
12 9C2 0.543478 0.6875
13 GOS 0.526316 0.970588
14 M2P 0.526316 0.970588
15 6PG 0.511111 0.942857
16 LG6 0.511111 0.942857
17 HMS 0.5 0.944444
18 5SP 0.5 0.944444
19 5RP 0.5 0.944444
20 KD0 0.479167 0.942857
21 DX5 0.47619 0.888889
22 LX1 0.47619 0.861111
23 LXP 0.47619 0.888889
24 A5P 0.47619 0.888889
25 DEZ 0.465116 0.942857
26 DER 0.465116 0.942857
27 S6P 0.465116 0.914286
28 MRU 0.458333 0.825
29 DXP 0.454545 0.861111
30 DG6 0.444444 0.864865
31 TX4 0.444444 0.659574
32 R52 0.444444 0.970588
33 R5P 0.444444 0.970588
34 HG3 0.435897 0.828571
35 52L 0.431373 0.717391
36 AGP 0.425532 0.744186
37 G6Q 0.425532 0.970588
38 RES 0.425532 0.702128
39 M6R 0.425532 0.744186
40 1NT 0.418182 0.942857
41 4TP 0.413043 0.785714
42 FQ8 0.408163 0.916667
43 LRY 0.407407 0.75
44 H4P 0.403846 0.767442
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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