Receptor
PDB id Resolution Class Description Source Keywords
5AJY 2.37 Å EC: 3.1.3.46_2.7.1.105 HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 4 HOMO SAPIENS TRANSFERASE
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND SELECTIVE INHI OF THE METABOLIC KINASE PFKFB3. J.MED.CHEM. V. 58 3611 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1446;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
F6P A:1447;
Valid;
none;
submit data
260.136 C6 H13 O9 P C([C@...
PHS A:1445;
Invalid;
none;
submit data
81.996 H3 O3 P OP(=O...
87T A:1448;
Valid;
none;
ic50 = 0.496 uM
361.397 C20 H19 N5 O2 Cn1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AK0 2.03 Å EC: 3.1.3.46_2.7.1.105 HUMAN PFKFB3 IN COMPLEX WITH AN INDOLE INHIBITOR 6 HOMO SAPIENS TRANSFERASE
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND SELECTIVE INHI OF THE METABOLIC KINASE PFKFB3. J.MED.CHEM. V. 58 3611 2015
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DWO Ki = 8.3 uM PEP C3 H5 O6 P C=C(C(=O)O....
2 2AXN - F6P C6 H13 O9 P C([C@@H]1[....
3 5AJY ic50 = 0.496 uM 87T C20 H19 N5 O2 Cn1cc(cn1)....
4 3QPV - F6P C6 H13 O9 P C([C@@H]1[....
5 5AK0 ic50 = 0.021 uM 8V1 C24 H25 N5 O2 Cn1cc(c2c1....
6 2I1V - F6P C6 H13 O9 P C([C@@H]1[....
7 4MA4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5AJW ic50 = 0.104 uM S6L C24 H21 N5 O2 c1ccc(cc1)....
9 3QPW - PEP C3 H5 O6 P C=C(C(=O)O....
10 5AJZ ic50 = 0.343 uM MJP C17 H14 N4 O2 c1cc(ccc1N....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BIF - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
2 3BIF - SIN C4 H6 O4 O=C([O-])C....
3 2BIF - BOG C14 H28 O6 CCCCCCCCO[....
4 1K6M - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 2DWO Ki = 8.3 uM PEP C3 H5 O6 P C=C(C(=O)O....
6 2AXN - F6P C6 H13 O9 P C([C@@H]1[....
7 5AJY ic50 = 0.496 uM 87T C20 H19 N5 O2 Cn1cc(cn1)....
8 3QPV - F6P C6 H13 O9 P C([C@@H]1[....
9 5AK0 ic50 = 0.021 uM 8V1 C24 H25 N5 O2 Cn1cc(c2c1....
10 2I1V - F6P C6 H13 O9 P C([C@@H]1[....
11 4MA4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5AJW ic50 = 0.104 uM S6L C24 H21 N5 O2 c1ccc(cc1)....
13 3QPW - PEP C3 H5 O6 P C=C(C(=O)O....
14 5AJZ ic50 = 0.343 uM MJP C17 H14 N4 O2 c1cc(ccc1N....
15 5HR5 Ki = 80 uM FLC C6 H5 O7 C(C(=O)[O-....
16 5HTK Kd = 80 uM FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BIF - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
2 3BIF - SIN C4 H6 O4 O=C([O-])C....
3 2BIF - BOG C14 H28 O6 CCCCCCCCO[....
4 1K6M - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 2DWO Ki = 8.3 uM PEP C3 H5 O6 P C=C(C(=O)O....
6 2AXN - F6P C6 H13 O9 P C([C@@H]1[....
7 5AJY ic50 = 0.496 uM 87T C20 H19 N5 O2 Cn1cc(cn1)....
8 3QPV - F6P C6 H13 O9 P C([C@@H]1[....
9 5AK0 ic50 = 0.021 uM 8V1 C24 H25 N5 O2 Cn1cc(c2c1....
10 2I1V - F6P C6 H13 O9 P C([C@@H]1[....
11 4MA4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5AJW ic50 = 0.104 uM S6L C24 H21 N5 O2 c1ccc(cc1)....
13 3QPW - PEP C3 H5 O6 P C=C(C(=O)O....
14 5AJZ ic50 = 0.343 uM MJP C17 H14 N4 O2 c1cc(ccc1N....
15 5HR5 Ki = 80 uM FLC C6 H5 O7 C(C(=O)[O-....
16 5HTK Kd = 80 uM FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F6P; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 TA6 1 1
2 F6P 1 1
3 AFP 0.666667 0.954545
4 FBP 0.666667 0.954545
5 SF6 0.564103 0.744186
6 PSV 0.564103 0.744186
7 FRU 0.564103 0.744186
8 SF9 0.564103 0.744186
9 LFR 0.564103 0.744186
10 FDP 0.55102 0.954545
11 F1X 0.531915 1
12 LBS 0.490566 0.755556
13 0UB 0.464286 0.755556
14 S7P 0.444444 0.976744
15 AHG 0.431818 0.886364
16 SUP 0.40625 0.913043
17 ABF 0.404255 0.906977
18 RP5 0.404255 0.906977
19 HSX 0.404255 0.906977
Ligand no: 2; Ligand: 87T; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 87T 1 1
2 MJP 0.547619 0.775862
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AK0; Ligand: F6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ak0.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AK0; Ligand: 8V1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ak0.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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