Receptor
PDB id Resolution Class Description Source Keywords
4BC9 2.41 Å EC: 2.5.1.26 MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: WILD- TYPE, ADDUCT 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+](...
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: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 CNV FAD 1 1
2 FAD NBT 0.741722 0.923913
3 FAD CNX 0.733766 0.894737
4 FNK 0.697368 0.922222
5 FAD NBA 0.682927 0.884211
6 F2N 0.654321 0.932584
7 6YU 0.621469 0.904255
8 DAL FAD PER 0.586826 0.909091
9 P6G FDA 0.585799 0.869565
10 FDA 0.578616 0.954023
11 FAD 0.511905 0.908046
12 FAS 0.511905 0.908046
13 SFD 0.511905 0.79
14 6FA 0.508982 0.897727
15 P33 FDA 0.505618 0.861702
16 RFL 0.485714 0.877778
17 FAY 0.48 0.896552
18 62F 0.474286 0.853933
19 ADP PO3 0.467153 0.790698
20 ATP MG 0.463768 0.764045
21 4TA 0.45625 0.865169
22 ADP MG 0.455882 0.764045
23 FA9 0.454054 0.876405
24 ADP ALF 0.453901 0.73913
25 ALF ADP 0.453901 0.73913
26 BEF ADP 0.452555 0.747253
27 ADP BEF 0.452555 0.747253
28 VO4 ADP 0.450704 0.764045
29 ADP VO4 0.450704 0.764045
30 AF3 ADP 3PG 0.448718 0.752688
31 ADP BMA 0.442177 0.795455
32 ANP MG 0.440559 0.73913
33 NAJ PZO 0.439024 0.820225
34 AHZ 0.43871 0.755319
35 NAD IBO 0.432099 0.818182
36 FB0 0.431034 0.783505
37 LA8 ALF 3PG 0.43038 0.752688
38 ALF ADP 3PG 0.43038 0.752688
39 P5F 0.430108 0.943182
40 ATP A A A 0.427632 0.802326
41 AR6 AR6 0.425806 0.793103
42 DAL AMP 0.424658 0.804598
43 Z5A 0.423529 0.836957
44 GAP 0.41958 0.795455
45 A3D 0.415663 0.816092
46 M33 0.414286 0.784091
47 AU1 0.414286 0.775281
48 AMP DBH 0.412903 0.795455
49 AMP MG 0.411765 0.752809
50 A A 0.410596 0.793103
51 ADP 0.410072 0.793103
52 ANP 0.409722 0.775281
53 PAJ 0.409396 0.771739
54 A2D 0.408759 0.793103
55 APR 0.408451 0.772727
56 AR6 0.408451 0.772727
57 3OD 0.407895 0.795455
58 AMP 0.407407 0.770115
59 A 0.407407 0.770115
60 AN2 0.407143 0.784091
61 NAE 0.405882 0.818182
62 MYR AMP 0.405229 0.755319
63 CA0 0.404255 0.775281
64 NAJ PYZ 0.403509 0.744681
65 BA3 0.402878 0.793103
66 ARG AMP 0.402516 0.804348
67 AP0 0.401235 0.820225
68 B4P 0.4 0.793103
69 AP5 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AE2; Ligand: FYC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AE2; Ligand: FAD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5AE2; Ligand: FYC; Similar sites found: 38
This union binding pocket(no: 3) in the query (biounit: 5ae2.bio2) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YSW NAI 0.0007867 0.40716 1.51976
2 4YSW FAD 0.001149 0.4021 1.51976
3 1V97 FAD 0.001065 0.40159 1.51976
4 3C8Z 5CA 0.03386 0.41029 1.93237
5 1XL8 OCB 0.0333 0.4081 1.96078
6 3LL5 IP8 0.03092 0.43053 2.40964
7 2MBR FAD 0.00003291 0.40814 2.64706
8 2PS1 ORO 0.002619 0.49508 2.65487
9 2PS1 PRP 0.01209 0.43234 2.65487
10 5LKC FUC GLA A2G 0.03429 0.41879 2.92208
11 1SJN DUP 0.02092 0.42649 2.94118
12 4UDB CV7 0.03108 0.40245 2.94118
13 2I0K FAD 0.000000215 0.41921 3.0303
14 2GQT FAD 0.000007282 0.41736 3.35821
15 1F0X FAD 0.000000002331 0.46696 4.02802
16 1TV5 N8E 0.01865 0.45483 4.06321
17 4FFG 0U8 0.0272 0.44174 4.06504
18 5N53 8NB 0.04118 0.43191 4.10256
19 3RY9 1CA 0.04238 0.41072 4.4
20 4E2J MOF 0.03704 0.40344 4.4
21 5UFS 1TA 0.03457 0.40488 4.43548
22 2G2Y MLI 0.0495 0.41137 5.19481
23 4NS0 PIO 0.04717 0.42419 5.26316
24 1PZM 5GP 0.04958 0.42273 6.16114
25 1M2Z DEX 0.02745 0.41481 6.22568
26 1HSK FAD 0.0000004994 0.40335 7.97546
27 5LX9 OLA 0.04091 0.41437 8.46906
28 1HGX 5GP 0.01703 0.44921 8.74317
29 3NRZ FAD 0.00003879 0.49781 9.7561
30 1LNX URI 0.01781 0.45466 11.1111
31 3B6C SDN 0.01152 0.4634 11.5385
32 4P8K 38C 0.00000002395 0.47617 11.875
33 4P8K FAD 0.00000002395 0.47617 11.875
34 4AUT FAD 0.000000004127 0.46219 12.1795
35 1FFU FAD 0.00002949 0.49929 12.8834
36 2Q4W FAD 0.00000006017 0.61284 16.0305
37 4JB1 FAD 0.000004805 0.41734 27.0588
38 4JB1 NAP 0.000004238 0.41657 27.0588
Pocket No.: 4; Query (leader) PDB : 5AE2; Ligand: FAD; Similar sites found: 38
This union binding pocket(no: 4) in the query (biounit: 5ae2.bio2) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YSW NAI 0.0007867 0.40716 1.51976
2 4YSW FAD 0.001149 0.4021 1.51976
3 1V97 FAD 0.001065 0.40159 1.51976
4 3C8Z 5CA 0.03386 0.41029 1.93237
5 1XL8 OCB 0.0333 0.4081 1.96078
6 3LL5 IP8 0.03092 0.43053 2.40964
7 2MBR FAD 0.00003291 0.40814 2.64706
8 2PS1 ORO 0.002619 0.49508 2.65487
9 2PS1 PRP 0.01209 0.43234 2.65487
10 5LKC FUC GLA A2G 0.03429 0.41879 2.92208
11 1SJN DUP 0.02092 0.42649 2.94118
12 4UDB CV7 0.03108 0.40245 2.94118
13 2I0K FAD 0.000000215 0.41921 3.0303
14 2GQT FAD 0.000007282 0.41736 3.35821
15 1F0X FAD 0.000000002331 0.46696 4.02802
16 1TV5 N8E 0.01865 0.45483 4.06321
17 4FFG 0U8 0.0272 0.44174 4.06504
18 5N53 8NB 0.04118 0.43191 4.10256
19 3RY9 1CA 0.04238 0.41072 4.4
20 4E2J MOF 0.03704 0.40344 4.4
21 5UFS 1TA 0.03457 0.40488 4.43548
22 2G2Y MLI 0.0495 0.41137 5.19481
23 4NS0 PIO 0.04717 0.42419 5.26316
24 1PZM 5GP 0.04958 0.42273 6.16114
25 1M2Z DEX 0.02745 0.41481 6.22568
26 1HSK FAD 0.0000004994 0.40335 7.97546
27 5LX9 OLA 0.04091 0.41437 8.46906
28 1HGX 5GP 0.01703 0.44921 8.74317
29 3NRZ FAD 0.00003879 0.49781 9.7561
30 1LNX URI 0.01781 0.45466 11.1111
31 3B6C SDN 0.01152 0.4634 11.5385
32 4P8K 38C 0.00000002395 0.47617 11.875
33 4P8K FAD 0.00000002395 0.47617 11.875
34 4AUT FAD 0.000000004127 0.46219 12.1795
35 1FFU FAD 0.00002949 0.49929 12.8834
36 2Q4W FAD 0.00000006017 0.61284 16.0305
37 4JB1 FAD 0.000004805 0.41734 27.0588
38 4JB1 NAP 0.000004238 0.41657 27.0588
Pocket No.: 5; Query (leader) PDB : 5AE2; Ligand: FYC; Similar sites found: 16
This union binding pocket(no: 5) in the query (biounit: 5ae2.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C3R AKG 0.02458 0.4229 1.74927
2 5C3R HMU 0.02458 0.4229 1.74927
3 2X1L ADN 0.03816 0.42564 2.09924
4 4WCX MET 0.0367 0.41754 2.70833
5 5N2D 8J8 0.02119 0.42321 3.47222
6 5N2F 8HW 0.01062 0.42926 4.03226
7 3R5W F42 0.04561 0.4064 4.46429
8 4DXD 9PC 0.03728 0.40822 5.30303
9 2I8T GDD 0.02239 0.40672 5.38922
10 2AZ5 307 0.02533 0.42223 5.40541
11 1N9L FMN 0.04641 0.40602 5.50459
12 4RLQ 3SK 0.04317 0.43 5.58767
13 5E89 TD2 0.04916 0.41016 5.7554
14 3P7N FMN 0.04453 0.40693 8.91473
15 2XG5 EC5 0.01619 0.44542 9.63303
16 2XG5 EC2 0.01619 0.44542 9.63303
Pocket No.: 6; Query (leader) PDB : 5AE2; Ligand: FYC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5AE2; Ligand: FAD; Similar sites found: 16
This union binding pocket(no: 7) in the query (biounit: 5ae2.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C3R AKG 0.02458 0.4229 1.74927
2 5C3R HMU 0.02458 0.4229 1.74927
3 2X1L ADN 0.03816 0.42564 2.09924
4 4WCX MET 0.0367 0.41754 2.70833
5 5N2D 8J8 0.02119 0.42321 3.47222
6 5N2F 8HW 0.01062 0.42926 4.03226
7 3R5W F42 0.04561 0.4064 4.46429
8 4DXD 9PC 0.03728 0.40822 5.30303
9 2I8T GDD 0.02239 0.40672 5.38922
10 2AZ5 307 0.02533 0.42223 5.40541
11 1N9L FMN 0.04641 0.40602 5.50459
12 4RLQ 3SK 0.04317 0.43 5.58767
13 5E89 TD2 0.04916 0.41016 5.7554
14 3P7N FMN 0.04453 0.40693 8.91473
15 2XG5 EC5 0.01619 0.44542 9.63303
16 2XG5 EC2 0.01619 0.44542 9.63303
Pocket No.: 8; Query (leader) PDB : 5AE2; Ligand: FAD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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