Receptor
PDB id Resolution Class Description Source Keywords
5VJE 1.65 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE OF ESCHERICHIA C D-GLUCITOL 1,6-BISPHOSPHATE ESCHERICHIA COLI (STRAIN K12) GLYCOLYSIS LYASE
Ref.: ACTIVE SITE REMODELING DURING THE CATALYTIC CYCLE I METAL-DEPENDENT FRUCTOSE-1,6-BISPHOSPHATE ALDOLASES J. BIOL. CHEM. V. 293 7737 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOS A:403;
B:403;
Valid;
Valid;
none;
none;
Ki = 60 uM
342.132 C6 H16 O12 P2 C([C@...
NA B:401;
B:402;
A:401;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VJE 1.65 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE OF ESCHERICHIA C D-GLUCITOL 1,6-BISPHOSPHATE ESCHERICHIA COLI (STRAIN K12) GLYCOLYSIS LYASE
Ref.: ACTIVE SITE REMODELING DURING THE CATALYTIC CYCLE I METAL-DEPENDENT FRUCTOSE-1,6-BISPHOSPHATE ALDOLASES J. BIOL. CHEM. V. 293 7737 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
5 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
6 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
7 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
9 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GOS; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 M2P 1 1
2 GOS 1 1
3 S6P 0.821429 0.941176
4 M6R 0.666667 0.761905
5 G6Q 0.666667 0.941176
6 LX1 0.666667 0.885714
7 A5P 0.666667 0.914286
8 LXP 0.666667 0.914286
9 DX5 0.666667 0.914286
10 AGP 0.666667 0.761905
11 6PG 0.647059 0.914286
12 LG6 0.647059 0.914286
13 KD0 0.638889 0.914286
14 HG3 0.62963 0.852941
15 I22 0.611111 0.942857
16 DG6 0.606061 0.888889
17 R5P 0.606061 0.941176
18 TX4 0.606061 0.673913
19 R52 0.606061 0.941176
20 H4P 0.605263 0.785714
21 PA5 0.588235 0.914286
22 R10 0.588235 0.914286
23 F6R 0.555556 0.942857
24 TG6 0.555556 0.942857
25 PAI 0.547619 0.767442
26 FQ8 0.540541 0.942857
27 1NT 0.534884 0.914286
28 E4P 0.53125 0.882353
29 2FP 0.526316 0.970588
30 PAN 0.526316 0.680851
31 P6F 0.526316 0.970588
32 P6T 0.526316 0.970588
33 LRY 0.52381 0.727273
34 9C2 0.512821 0.666667
35 5RP 0.5 0.916667
36 DEZ 0.5 0.914286
37 5SP 0.5 0.916667
38 1GP 0.5 0.882353
39 HMS 0.5 0.916667
40 G3P 0.5 0.882353
41 DER 0.5 0.914286
42 52L 0.487805 0.695652
43 DXP 0.485714 0.833333
44 4TP 0.472222 0.761905
45 RES 0.447368 0.680851
46 RUB 0.447368 0.914286
47 XBP 0.447368 0.914286
48 XDP 0.435897 0.942857
49 G3H 0.424242 0.852941
50 3PG 0.424242 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VJE; Ligand: GOS; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5vje.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1GVF PGH 49.3007
2 1GVF PGH 49.3007
Pocket No.: 2; Query (leader) PDB : 5VJE; Ligand: GOS; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5vje.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1GVF PGH 49.3007
2 1GVF PGH 49.3007
APoc FAQ
Feedback