Receptor
PDB id Resolution Class Description Source Keywords
1FBH 2.5 Å EC: 3.1.3.11 CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM OF THE N FORM OF FRUCTOSE-1,6-BISPHOSPHATASE SUS SCROFA HYDROLASE(PHOSPHORIC MONOESTER)
Ref.: CRYSTALLOGRAPHIC STUDIES OF THE CATALYTIC MECHANISM NEUTRAL FORM OF FRUCTOSE-1,6-BISPHOSPHATASE. BIOCHEMISTRY V. 32 1844 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AFP A:336;
B:336;
 Valid;
Valid;
 none;
none;
 submit data
340.116 C6 H14 O12 P2 C([C@...
FBP A:337;
B:337;
 Valid;
Valid;
 none;
none;
 submit data
340.116 C6 H14 O12 P2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KC1 2.25 Å EC: 3.1.3.11 CRYSTAL STRUCTURE OF HUMAN LIVER FBPASE IN COMPLEX WITH TRIC INHIBITOR 19A HOMO SAPIENS HYDROLASE ALLOSTERIC ENZYME CARBOHYDRATE METABOLISM DISEAMUTATION GLUCONEOGENESIS MAGNESIUM METAL-BINDING POLYMO
Ref.: STRUCTURE-BASED DRUG DESIGN OF TRICYCLIC 8H-INDENO[1,2-D][1,3]THIAZOLES AS POTENT FBPASE INH BIOORG.MED.CHEM.LETT. V. 20 1004 2010
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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 = 2.5 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 6LW2 ic50 = 0.029 uM EW0 C24 H22 Cl N3 O5 S Cn1c(cc2c1....
42 1FTA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
43 1NV2 - F6P C6 H13 O9 P C([C@@H]1[....
44 1FBP - F6P C6 H13 O9 P C([C@@H]1[....
45 5FBP - F6P C6 H13 O9 P C([C@@H]1[....
70% Homology Family (56)
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 = 2.5 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 6LW2 ic50 = 0.029 uM EW0 C24 H22 Cl N3 O5 S Cn1c(cc2c1....
42 1FTA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
43 1NV2 - F6P C6 H13 O9 P C([C@@H]1[....
44 1FBP - F6P C6 H13 O9 P C([C@@H]1[....
45 5FBP - F6P C6 H13 O9 P C([C@@H]1[....
46 2VT5 - ROK ROK n/a n/a
47 6LS5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
48 2WBB ic50 = 0.92 uM RO3 C11 H10 Br N3 O3 S2 Cc1ccc(cc1....
49 2Y5L ic50 = 0.33 uM RO8 C10 H7 Br Cl N3 O3 S2 c1cc(cc(c1....
50 2JJK ic50 = 9 nM R15 C21 H26 Cl2 N4 O6 S2 c1cc(cc(c1....
51 2WBD ic50 = 0.23 uM RO5 C12 H12 Br N3 O3 S2 CCc1cccc(c....
52 4MJO Kd = 0.6 uM 2C1 C16 H20 Br N5 O5 S2 Cc1cc(sc1C....
53 2Y5K ic50 = 0.22 uM YCU C17 H23 N5 O6 S2 Cc1cc(sc1C....
54 5ET6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
55 4HE1 - F6P C6 H13 O9 P C([C@@H]1[....
56 4HE2 ic50 = 3.65 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (59)
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 = 2.5 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 6LW2 ic50 = 0.029 uM EW0 C24 H22 Cl N3 O5 S Cn1c(cc2c1....
42 1FTA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
43 1NV2 - F6P C6 H13 O9 P C([C@@H]1[....
44 1FBP - F6P C6 H13 O9 P C([C@@H]1[....
45 5FBP - F6P C6 H13 O9 P C([C@@H]1[....
46 2VT5 - ROK ROK n/a n/a
47 6LS5 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
48 2WBB ic50 = 0.92 uM RO3 C11 H10 Br N3 O3 S2 Cc1ccc(cc1....
49 2Y5L ic50 = 0.33 uM RO8 C10 H7 Br Cl N3 O3 S2 c1cc(cc(c1....
50 2JJK ic50 = 9 nM R15 C21 H26 Cl2 N4 O6 S2 c1cc(cc(c1....
51 2WBD ic50 = 0.23 uM RO5 C12 H12 Br N3 O3 S2 CCc1cccc(c....
52 4MJO Kd = 0.6 uM 2C1 C16 H20 Br N5 O5 S2 Cc1cc(sc1C....
53 2Y5K ic50 = 0.22 uM YCU C17 H23 N5 O6 S2 Cc1cc(sc1C....
54 5ET6 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
55 4HE1 - F6P C6 H13 O9 P C([C@@H]1[....
56 4HE2 ic50 = 3.65 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
57 2QVR - FDP C6 H14 O12 P2 C([C@@H]1[....
58 2OWZ - F6P C6 H13 O9 P C([C@@H]1[....
59 2OX3 - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AFP; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 AFP 1 1
2 FBP 1 1
3 F1X 0.744186 0.954545
4 F6P 0.666667 0.954545
5 TA6 0.666667 0.954545
6 FDP 0.462963 0.954545
7 QIF 0.461538 0.787234
8 OI7 0.448276 0.976744
9 F1P 0.418182 0.847826
10 AHG 0.404255 0.930233
Ligand no: 2; Ligand: FBP; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 AFP 1 1
2 FBP 1 1
3 F1X 0.744186 0.954545
4 F6P 0.666667 0.954545
5 TA6 0.666667 0.954545
6 FDP 0.462963 0.954545
7 QIF 0.461538 0.787234
8 OI7 0.448276 0.976744
9 F1P 0.418182 0.847826
10 AHG 0.404255 0.930233
Similar Ligands (3D)
Ligand no: 1; Ligand: AFP; Similar ligands found: 19
No: Ligand Similarity coefficient
1 IR8 0.9170
2 IR9 0.9051
3 FDQ 0.9025
4 GAR 0.8980
5 UP6 0.8943
6 RI2 0.8938
7 RUB 0.8918
8 XDP 0.8845
9 BMX 0.8797
10 IRN 0.8770
11 U5P 0.8738
12 PLP GLY 0.8685
13 XBP 0.8684
14 AIR 0.8622
15 C5P 0.8620
16 U 0.8601
17 4UB 0.8556
18 UMP 0.8535
19 DCM 0.8533
Ligand no: 2; Ligand: FBP; Similar ligands found: 28
No: Ligand Similarity coefficient
1 IR8 0.9392
2 IR9 0.9305
3 SGN 0.9265
4 RI2 0.9131
5 G16 0.9071
6 GAR 0.8941
7 FDQ 0.8871
8 U5P 0.8856
9 UP6 0.8851
10 RUB 0.8839
11 MGF G6P 0.8813
12 BG6 MGF 0.8805
13 D8X 0.8739
14 362 0.8735
15 PDD 0.8731
16 16G 0.8729
17 G6P MGF 0.8710
18 IRN 0.8692
19 6PG 0.8671
20 4UB 0.8665
21 AMZ 0.8640
22 NGS 0.8626
23 C5P 0.8624
24 UMP 0.8616
25 DCM 0.8593
26 9XZ 0.8586
27 C2R 0.8575
28 AIR 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KC1; Ligand: 2T6; 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: 3kc1.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KC1; Ligand: 2T6; 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: 3kc1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KC1; Ligand: 2T6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kc1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KC1; Ligand: 2T6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kc1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback