Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:999;
C:999;
D:999;
B:999;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 C:1659;
B:1659;
D:1659;
A:1659;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FYC B:888;
D:888;
C:888;
A:888;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
325.337 C18 H16 F N3 O2 C/C(=...
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: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Ligand no: 2; Ligand: FYC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FYC 1 1
2 KQS 0.518072 0.842105
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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