Receptor
PDB id Resolution Class Description Source Keywords
2Y5L 2.2 Å EC: 3.1.3.11 ORALLY ACTIVE AMINOPYRIDINES AS INHIBITORS OF TETRAMERIC FRU 1,6-BISPHOSPHATASE HOMO SAPIENS HYDROLASE
Ref.: ORALLY ACTIVE AMINOPYRIDINES AS INHIBITORS OF TETRA FRUCTOSE-1,6-BISPHOSPHATASE. BIOORG.MED.CHEM.LETT. V. 21 3237 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RO8 A:1000;
B:1000;
C:1000;
D:1000;
E:1000;
F:1000;
G:1000;
H:1000;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
ic50 = 0.33 uM
396.668 C10 H7 Br Cl N3 O3 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JJK 2 Å EC: 3.1.3.11 FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1-PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A D UAL BINDING AMP SITE INHIBITOR HOMO SAPIENS HYDROLASE (PHOSPHORIC MONOESTER) DISEASE MUTATION ALLOSTERIC ENZYME ZINC HYDROLASE POLYMORPHISM GLUCONEOGENESIS CARBOHYDRATE METABOLISM
Ref.: ALLOSTERIC FBPASE INHIBITORS GAIN 10(5) TIMES IN POTENCY WHEN SIMULTANEOUSLY BINDING TWO NEIGHBORING AMP SITES. BIOORG.MED.CHEM.LETT. V. 18 4708 2008
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2VT5 - ROK ROK n/a n/a
2 2WBB ic50 = 0.92 uM RO3 C11 H10 Br N3 O3 S2 Cc1ccc(cc1....
3 2Y5L ic50 = 0.33 uM RO8 C10 H7 Br Cl N3 O3 S2 c1cc(cc(c1....
4 2JJK ic50 = 9 nM R15 C21 H26 Cl2 N4 O6 S2 c1cc(cc(c1....
5 2WBD Kd = 0.23 uM RO5 C12 H12 Br N3 O3 S2 CCc1cccc(c....
6 4MJO Kd = 0.6 uM 2C1 C16 H20 Br N5 O5 S2 Cc1cc(sc1C....
7 2Y5K ic50 = 0.22 uM YCU C17 H23 N5 O6 S2 Cc1cc(sc1C....
70% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1FSA - F6P C6 H13 O9 P C([C@@H]1[....
2 1RDY - F6P C6 H13 O9 P C([C@@H]1[....
3 1FPI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 1Q9D ic50 = 1.87 uM OI1 C32 H35 N3 O5 CCC[C@@H](....
5 1YZ0 Kd = 2.4 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1NUX - F6P C6 H13 O9 P C([C@@H]1[....
7 1RDZ - F6P C6 H13 O9 P C([C@@H]1[....
8 1FPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 1NV0 - F6P C6 H13 O9 P C([C@@H]1[....
10 1EYJ - F6P C6 H13 O9 P C([C@@H]1[....
11 1FJ9 - F6P C6 H13 O9 P C([C@@H]1[....
12 1NV1 - F6P C6 H13 O9 P C([C@@H]1[....
13 1FPG - AMP C10 H14 N5 O7 P c1nc(c2c(n....
14 2QVU Kd = 0.36 uM FDP C6 H14 O12 P2 C([C@@H]1[....
15 1NUZ - F6P C6 H13 O9 P C([C@@H]1[....
16 1YXI - F6P C6 H13 O9 P C([C@@H]1[....
17 2QVV - FDP C6 H14 O12 P2 C([C@@H]1[....
18 1FPD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
19 1YYZ Kd = 2.4 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
20 1NV5 - F6P C6 H13 O9 P C([C@@H]1[....
21 1EYK - F6P C6 H13 O9 P C([C@@H]1[....
22 4FBP - AMP C10 H14 N5 O7 P c1nc(c2c(n....
23 1FPL - AMP C10 H14 N5 O7 P c1nc(c2c(n....
24 1NUW - F6P C6 H13 O9 P C([C@@H]1[....
25 1NV6 - F6P C6 H13 O9 P C([C@@H]1[....
26 1FBH - FBP C6 H14 O12 P2 C([C@@H]1[....
27 1FPE - AMP C10 H14 N5 O7 P c1nc(c2c(n....
28 1LEV ic50 = 2.6 uM CLI C12 H9 Cl2 N O4 c1c(cc(c2c....
29 3KBZ ic50 = 124 nM 2T4 C11 H11 N2 O4 P S c1cc2c(c(c....
30 1NUY - F6P C6 H13 O9 P C([C@@H]1[....
31 1NV3 - F6P C6 H13 O9 P C([C@@H]1[....
32 3KC1 ic50 = 1 nM 2T6 C12 H11 N2 O5 P S c1cc(c-2c(....
33 1EYI - F6P C6 H13 O9 P C([C@@H]1[....
34 1CNQ - F6P C6 H13 O9 P C([C@@H]1[....
35 1NV7 - F6P C6 H13 O9 P C([C@@H]1[....
36 1FPJ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1KZ8 ic50 = 0.83 uM PFE C22 H22 N4 O3 S CCOc1cc2c(....
38 1NV4 - F6P C6 H13 O9 P C([C@@H]1[....
39 1FJ6 - F6P C6 H13 O9 P C([C@@H]1[....
40 1FRP - FDP C6 H14 O12 P2 C([C@@H]1[....
41 1FTA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
42 1NV2 - F6P C6 H13 O9 P C([C@@H]1[....
43 1FBP - F6P C6 H13 O9 P C([C@@H]1[....
44 5FBP - F6P C6 H13 O9 P C([C@@H]1[....
45 2VT5 - ROK ROK n/a n/a
46 2WBB ic50 = 0.92 uM RO3 C11 H10 Br N3 O3 S2 Cc1ccc(cc1....
47 2Y5L ic50 = 0.33 uM RO8 C10 H7 Br Cl N3 O3 S2 c1cc(cc(c1....
48 2JJK ic50 = 9 nM R15 C21 H26 Cl2 N4 O6 S2 c1cc(cc(c1....
49 2WBD Kd = 0.23 uM RO5 C12 H12 Br N3 O3 S2 CCc1cccc(c....
50 4MJO Kd = 0.6 uM 2C1 C16 H20 Br N5 O5 S2 Cc1cc(sc1C....
51 2Y5K ic50 = 0.22 uM YCU C17 H23 N5 O6 S2 Cc1cc(sc1C....
52 5ET6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
53 4HE1 - F6P C6 H13 O9 P C([C@@H]1[....
54 4HE2 ic50 = 3.65 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1FSA - F6P C6 H13 O9 P C([C@@H]1[....
2 1RDY - F6P C6 H13 O9 P C([C@@H]1[....
3 1FPI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 1Q9D ic50 = 1.87 uM OI1 C32 H35 N3 O5 CCC[C@@H](....
5 1YZ0 Kd = 2.4 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1NUX - F6P C6 H13 O9 P C([C@@H]1[....
7 1RDZ - F6P C6 H13 O9 P C([C@@H]1[....
8 1FPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 1NV0 - F6P C6 H13 O9 P C([C@@H]1[....
10 1EYJ - F6P C6 H13 O9 P C([C@@H]1[....
11 1FJ9 - F6P C6 H13 O9 P C([C@@H]1[....
12 1NV1 - F6P C6 H13 O9 P C([C@@H]1[....
13 1FPG - AMP C10 H14 N5 O7 P c1nc(c2c(n....
14 2QVU Kd = 0.36 uM FDP C6 H14 O12 P2 C([C@@H]1[....
15 1NUZ - F6P C6 H13 O9 P C([C@@H]1[....
16 1YXI - F6P C6 H13 O9 P C([C@@H]1[....
17 2QVV - FDP C6 H14 O12 P2 C([C@@H]1[....
18 1FPD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
19 1YYZ Kd = 2.4 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
20 1NV5 - F6P C6 H13 O9 P C([C@@H]1[....
21 1EYK - F6P C6 H13 O9 P C([C@@H]1[....
22 4FBP - AMP C10 H14 N5 O7 P c1nc(c2c(n....
23 1FPL - AMP C10 H14 N5 O7 P c1nc(c2c(n....
24 1NUW - F6P C6 H13 O9 P C([C@@H]1[....
25 1NV6 - F6P C6 H13 O9 P C([C@@H]1[....
26 1FBH - FBP C6 H14 O12 P2 C([C@@H]1[....
27 1FPE - AMP C10 H14 N5 O7 P c1nc(c2c(n....
28 1LEV ic50 = 2.6 uM CLI C12 H9 Cl2 N O4 c1c(cc(c2c....
29 3KBZ ic50 = 124 nM 2T4 C11 H11 N2 O4 P S c1cc2c(c(c....
30 1NUY - F6P C6 H13 O9 P C([C@@H]1[....
31 1NV3 - F6P C6 H13 O9 P C([C@@H]1[....
32 3KC1 ic50 = 1 nM 2T6 C12 H11 N2 O5 P S c1cc(c-2c(....
33 1EYI - F6P C6 H13 O9 P C([C@@H]1[....
34 1CNQ - F6P C6 H13 O9 P C([C@@H]1[....
35 1NV7 - F6P C6 H13 O9 P C([C@@H]1[....
36 1FPJ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1KZ8 ic50 = 0.83 uM PFE C22 H22 N4 O3 S CCOc1cc2c(....
38 1NV4 - F6P C6 H13 O9 P C([C@@H]1[....
39 1FJ6 - F6P C6 H13 O9 P C([C@@H]1[....
40 1FRP - FDP C6 H14 O12 P2 C([C@@H]1[....
41 1FTA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
42 1NV2 - F6P C6 H13 O9 P C([C@@H]1[....
43 1FBP - F6P C6 H13 O9 P C([C@@H]1[....
44 5FBP - F6P C6 H13 O9 P C([C@@H]1[....
45 2VT5 - ROK ROK n/a n/a
46 2WBB ic50 = 0.92 uM RO3 C11 H10 Br N3 O3 S2 Cc1ccc(cc1....
47 2Y5L ic50 = 0.33 uM RO8 C10 H7 Br Cl N3 O3 S2 c1cc(cc(c1....
48 2JJK ic50 = 9 nM R15 C21 H26 Cl2 N4 O6 S2 c1cc(cc(c1....
49 2WBD Kd = 0.23 uM RO5 C12 H12 Br N3 O3 S2 CCc1cccc(c....
50 4MJO Kd = 0.6 uM 2C1 C16 H20 Br N5 O5 S2 Cc1cc(sc1C....
51 2Y5K ic50 = 0.22 uM YCU C17 H23 N5 O6 S2 Cc1cc(sc1C....
52 5ET6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
53 4HE1 - F6P C6 H13 O9 P C([C@@H]1[....
54 4HE2 ic50 = 3.65 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
55 2QVR - FDP C6 H14 O12 P2 C([C@@H]1[....
56 2OWZ - F6P C6 H13 O9 P C([C@@H]1[....
57 2OX3 - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RO8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RO8 1 1
2 RO3 0.587302 0.970149
3 R15 0.4 0.617284
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JJK; Ligand: R15; 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: 2jjk.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JJK; Ligand: R15; 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: 2jjk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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