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
841.645 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
Ligand no: 1; Ligand: CNV FAD; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 CNV FAD 1 1
2 P6G FDA 0.567251 0.877778
3 P33 FDA 0.549133 0.869565
4 FAD CNX 0.534483 0.84375
5 FAD NBT 0.520231 0.851064
6 FAD NBA 0.494565 0.806122
7 ATP MG 0.477941 0.819277
8 ADP PO3 0.477941 0.819277
9 SFD 0.476744 0.795918
10 ADP MG 0.459259 0.819277
11 4TA 0.45625 0.895349
12 ADP ALF 0.453901 0.764045
13 ALF ADP 0.453901 0.764045
14 ADP VO4 0.450704 0.790698
15 VO4 ADP 0.450704 0.790698
16 AF3 ADP 3PG 0.448718 0.777778
17 FAS 0.443182 0.917647
18 FAD 0.443182 0.917647
19 6FA 0.44 0.906977
20 AHZ 0.43871 0.76087
21 ATP A 0.437086 0.831325
22 ATP A A A 0.437086 0.831325
23 DAL AMP 0.434483 0.833333
24 ADP BMA 0.432432 0.823529
25 RFL 0.428571 0.886364
26 FDA 0.426136 0.876405
27 Z5A 0.423529 0.865169
28 FAY 0.423077 0.905882
29 AMP DBH 0.422078 0.802326
30 AR6 AR6 0.416667 0.821429
31 A A 0.410596 0.8
32 FNK 0.409836 0.847826
33 GAP 0.409722 0.823529
34 FA9 0.408377 0.863636
35 APC MG 0.405594 0.8
36 MYR AMP 0.405229 0.78022
37 NAJ PZO 0.404762 0.848837
38 M33 0.404255 0.811765
39 AMP NAD 0.403614 0.833333
40 ADP 0.4 0.8
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