Receptor
PDB id Resolution Class Description Source Keywords
4BC9 2.41 Å EC: 2.5.1.26 MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: WILD-TYPE WITH CYANOETHYL CAVIA PORCELLUS TRANSFERASE PLASMALOGEN FLAVIN PEROXISOME
Ref.: PRECURSOR OF ETHER PHOSPHOLIPIDS IS SYNTHESIZED BY FLAVOENZYME THROUGH COVALENT CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 109 18791 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNV FAD A:998;
B:998;
C:998;
D:998;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
838.621 n/a P(=O)...
SO4 A:1659;
B:1659;
D:1659;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AE2 2 Å EC: 2.5.1.26 ETHER LIPID-GENERATING ENZYME AGPS IN COMPLEX WITH INHIBITOR 1E CAVIA PORCELLUS TRANSFERASE ETHER PHOSPHOLIPID CANCER FLAVIN
Ref.: DISCOVERY OF INHIBITORS FOR THE ETHER LIPID-GENERAT ENZYME AGPS AS ANTI-CANCER AGENTS. ACS CHEM.BIOL. V. 10 2589 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AE3 - AWB C28 H40 N2 O9 CCCCCC[C@@....
2 5AE1 - B2Z C19 H20 F N3 O2 C[C@@H](CC....
3 5AE2 - FYC C18 H16 F N3 O2 C/C(=Cc1cc....
4 4BC9 - CNV FAD n/a n/a
5 4BCA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4BBY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 4BC7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 5ADZ - KQS C18 H18 F N3 O2 C[C@@H](CC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AE3 - AWB C28 H40 N2 O9 CCCCCC[C@@....
2 5AE1 - B2Z C19 H20 F N3 O2 C[C@@H](CC....
3 5AE2 - FYC C18 H16 F N3 O2 C/C(=Cc1cc....
4 4BC9 - CNV FAD n/a n/a
5 4BCA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4BBY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 4BC7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 5ADZ - KQS C18 H18 F N3 O2 C[C@@H](CC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AE3 - AWB C28 H40 N2 O9 CCCCCC[C@@....
2 5AE1 - B2Z C19 H20 F N3 O2 C[C@@H](CC....
3 5AE2 - FYC C18 H16 F N3 O2 C/C(=Cc1cc....
4 4BC9 - CNV FAD n/a n/a
5 4BCA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4BBY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 4BC7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 5ADZ - KQS C18 H18 F N3 O2 C[C@@H](CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CNV FAD; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 CNV FAD 1 1
2 FAD NBT 0.741722 0.923913
3 DAL FAD PER 0.735484 0.923077
4 FAD CNX 0.733766 0.894737
5 FAD T2C 0.71519 0.903226
6 FAD NBA 0.697531 0.875
7 FNK 0.697368 0.922222
8 DJC FAD 0.689655 0.913043
9 F2N 0.654321 0.932584
10 6YU 0.621469 0.904255
11 P6G FDA 0.585799 0.869565
12 FDA 0.578616 0.954023
13 FAS 0.511905 0.908046
14 SFD 0.511905 0.79
15 FAD 0.511905 0.908046
16 6FA 0.508982 0.897727
17 P33 FDA 0.505618 0.861702
18 DJ0 FAD 0.494845 0.849462
19 RFL 0.485714 0.877778
20 FAY 0.48 0.896552
21 VO4 ADP 0.47482 0.775281
22 62F 0.474286 0.853933
23 ADP PO3 0.467153 0.790698
24 ATP MG 0.467153 0.790698
25 FAJ 0.464865 0.88764
26 BEF ADP 0.463768 0.772727
27 ADP BEF 0.459259 0.790698
28 ADP MG 0.459259 0.790698
29 4TA 0.45625 0.865169
30 JNT 0.455172 0.795455
31 FA9 0.454054 0.876405
32 ALF ADP 0.453901 0.73913
33 AF3 ADP 3PG 0.448718 0.752688
34 ANP MG 0.443662 0.764045
35 ADP BMA 0.442177 0.795455
36 NAJ PZO 0.439024 0.820225
37 AHZ 0.43871 0.755319
38 FB0 0.431034 0.783505
39 UBG 0.430939 0.91954
40 ALF ADP 3PG 0.43038 0.752688
41 P5F 0.430108 0.943182
42 NAD TDB 0.427673 0.813953
43 NAD IBO 0.427673 0.813953
44 ATP A A A 0.427632 0.802326
45 ATP A 0.427632 0.802326
46 AR6 AR6 0.425806 0.793103
47 DAL AMP 0.424658 0.804598
48 Z5A 0.423529 0.836957
49 AMP NAD 0.420732 0.804598
50 GAP 0.41958 0.795455
51 A3D 0.415663 0.816092
52 AMP MG 0.414815 0.77907
53 M33 0.414286 0.784091
54 AU1 0.414286 0.775281
55 AMP DBH 0.412903 0.795455
56 NAJ PYZ 0.411765 0.784946
57 ADP 0.410072 0.793103
58 ANP 0.409722 0.775281
59 PAJ 0.409396 0.771739
60 B5M 0.409091 0.797753
61 9OC 0.409091 0.852273
62 A2D 0.408759 0.793103
63 AR6 0.408451 0.772727
64 APR 0.408451 0.772727
65 3OD 0.407895 0.795455
66 9OU 0.407895 0.862069
67 A 0.407407 0.770115
68 AMP 0.407407 0.770115
69 AN2 0.407143 0.784091
70 NAE 0.405882 0.818182
71 QA7 0.405405 0.777778
72 8LQ 0.405405 0.786517
73 MYR AMP 0.405229 0.755319
74 CA0 0.404255 0.775281
75 9X8 0.403974 0.758242
76 BA3 0.402878 0.793103
77 AP0 0.401235 0.820225
78 B4P 0.4 0.793103
79 AP5 0.4 0.793103
80 B5Y 0.4 0.797753
Similar Ligands (3D)
Ligand no: 1; Ligand: CNV FAD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AE2; Ligand: FYC; 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: 5ae2.bio2) has 66 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AE2; Ligand: FAD; 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: 5ae2.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5AE2; Ligand: FYC; 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: 5ae2.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5AE2; Ligand: FAD; 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: 5ae2.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5AE2; Ligand: FYC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5ae2.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5AE2; Ligand: FYC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5ae2.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5AE2; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5ae2.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5AE2; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5ae2.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback