Receptor
PDB id Resolution Class Description Source Keywords
3C56 2.3 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE FROM HELICOBACTE IN COMPLEX WITH N-(3-HYDROXYPROPYL)-GLYCOLOHYDROXAMIC ACID B ISPHOSPHATE, A COMPETITIVE INHIBITOR HELICOBACTER PYLORI CLASS II FBP ALDOLASE GLYCOLYSIS INHIBITOR LYASE METALZINC
Ref.: SYNTHESIS AND BIOCHEMICAL EVALUATION OF SELECTIVE I OF CLASS II FRUCTOSE BISPHOSPHATE ALDOLASES: TOWARD SYNTHETIC ANTIBIOTICS. CHEMISTRY V. 14 8521 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PH4 A:309;
B:309;
Valid;
Valid;
none;
none;
Ki = 0.013 uM
309.105 C5 H13 N O10 P2 C(CN(...
ZN A:308;
B:308;
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
3C56 2.3 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE FROM HELICOBACTE IN COMPLEX WITH N-(3-HYDROXYPROPYL)-GLYCOLOHYDROXAMIC ACID B ISPHOSPHATE, A COMPETITIVE INHIBITOR HELICOBACTER PYLORI CLASS II FBP ALDOLASE GLYCOLYSIS INHIBITOR LYASE METALZINC
Ref.: SYNTHESIS AND BIOCHEMICAL EVALUATION OF SELECTIVE I OF CLASS II FRUCTOSE BISPHOSPHATE ALDOLASES: TOWARD SYNTHETIC ANTIBIOTICS. CHEMISTRY V. 14 8521 2008
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5UD0 - G3H C3 H7 O6 P C([C@H](C=....
2 3C52 - PGH C2 H6 N O6 P C(C(=O)NO)....
3 5UCK - 13P C3 H7 O6 P C(C(=O)COP....
4 5UCN - 13P C3 H7 O6 P C(C(=O)COP....
5 5VJF - 13P C3 H7 O6 P C(C(=O)COP....
6 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
7 5UD2 - 13P C3 H7 O6 P C(C(=O)COP....
8 5UD4 - P6T C6 H14 O12 P2 C([C@H]([C....
9 5UCP - G3H C3 H7 O6 P C([C@H](C=....
10 5UD3 - P6F C6 H14 O12 P2 C([C@H]([C....
11 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
12 5UCZ - 13P C3 H7 O6 P C(C(=O)COP....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5UD0 - G3H C3 H7 O6 P C([C@H](C=....
2 3C52 - PGH C2 H6 N O6 P C(C(=O)NO)....
3 5UCK - 13P C3 H7 O6 P C(C(=O)COP....
4 5UCN - 13P C3 H7 O6 P C(C(=O)COP....
5 5VJF - 13P C3 H7 O6 P C(C(=O)COP....
6 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
7 5UD2 - 13P C3 H7 O6 P C(C(=O)COP....
8 5UD4 - P6T C6 H14 O12 P2 C([C@H]([C....
9 5UCP - G3H C3 H7 O6 P C([C@H](C=....
10 5UD3 - P6F C6 H14 O12 P2 C([C@H]([C....
11 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
12 5UCZ - 13P C3 H7 O6 P C(C(=O)COP....
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: PH4; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PH4 1 1
2 TD4 0.761905 0.98
3 TD3 0.636364 0.960784
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C56; Ligand: PH4; 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: 3c56.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3C56; Ligand: PH4; 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: 3c56.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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