Receptor
PDB id Resolution Class Description Source Keywords
2AG4 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE ANALYSIS OF GM2-ACTIVATOR PROTEIN COMPLEXE PHOSPHATIDYLCHOLINE HOMO SAPIENS COMPLEX OF SINGLE CHAIN LIPID AND FATTY ACIDS LIPID BINDING
Ref.: CRYSTAL STRUCTURE ANALYSIS OF PHOSPHATIDYLCHOLINE-GM2-ACTIVATOR PRODUCT COMPLEXES EVIDENCE FOR HYDROLASE ACTIVITY. BIOCHEMISTRY V. 44 13510 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:1501;
A:1502;
A:1503;
A:1506;
A:1508;
B:1504;
B:1505;
B:1507;
B:1510;
B:1511;
B:1512;
B:1513;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
LP3 A:2341;
B:2342;
Valid;
Valid;
none;
none;
submit data
524.691 C26 H55 N O7 P CCCCC...
OLA A:3628;
B:3629;
Valid;
Valid;
none;
none;
submit data
282.461 C18 H34 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AG4 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE ANALYSIS OF GM2-ACTIVATOR PROTEIN COMPLEXE PHOSPHATIDYLCHOLINE HOMO SAPIENS COMPLEX OF SINGLE CHAIN LIPID AND FATTY ACIDS LIPID BINDING
Ref.: CRYSTAL STRUCTURE ANALYSIS OF PHOSPHATIDYLCHOLINE-GM2-ACTIVATOR PRODUCT COMPLEXES EVIDENCE FOR HYDROLASE ACTIVITY. BIOCHEMISTRY V. 44 13510 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 2AG4 - LP3 C26 H55 N O7 P CCCCCCCCCC....
2 1TJJ - DAO C12 H24 O2 CCCCCCCCCC....
3 2AG9 - MYR C14 H28 O2 CCCCCCCCCC....
4 2AF9 - MYR C14 H28 O2 CCCCCCCCCC....
5 2AG2 - DAO C12 H24 O2 CCCCCCCCCC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2AG4 - LP3 C26 H55 N O7 P CCCCCCCCCC....
2 1TJJ - DAO C12 H24 O2 CCCCCCCCCC....
3 2AG9 - MYR C14 H28 O2 CCCCCCCCCC....
4 2AF9 - MYR C14 H28 O2 CCCCCCCCCC....
5 2AG2 - DAO C12 H24 O2 CCCCCCCCCC....
6 2AGC - MYR C14 H28 O2 CCCCCCCCCC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 2AG4 - LP3 C26 H55 N O7 P CCCCCCCCCC....
2 1TJJ - DAO C12 H24 O2 CCCCCCCCCC....
3 2AG9 - MYR C14 H28 O2 CCCCCCCCCC....
4 2AF9 - MYR C14 H28 O2 CCCCCCCCCC....
5 2AG2 - DAO C12 H24 O2 CCCCCCCCCC....
6 2AGC - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LP3; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 LAP 1 1
2 LPC 1 1
3 LP3 1 1
4 42H 0.863636 0.982143
5 PLD 0.685714 0.963636
6 6PL 0.685714 0.963636
7 LIO 0.685714 0.963636
8 HGP 0.685714 0.963636
9 HGX 0.685714 0.963636
10 PC7 0.685714 0.963636
11 NKN 0.645161 0.732143
12 NKO 0.645161 0.732143
13 XP5 0.633803 0.963636
14 PCW 0.607595 0.946429
15 LPE 0.602941 0.945455
16 PCK 0.592593 0.913793
17 S12 0.584416 0.75
18 CD4 0.583333 0.763636
19 CN5 0.575342 0.781818
20 NKP 0.56338 0.719298
21 PSC 0.55814 0.946429
22 PGM 0.557143 0.719298
23 CN6 0.538462 0.763636
24 8PE 0.533333 0.827586
25 PEF 0.533333 0.827586
26 PTY 0.533333 0.827586
27 PEV 0.533333 0.827586
28 PEH 0.533333 0.827586
29 9PE 0.526316 0.827586
30 PGT 0.526316 0.736842
31 LHG 0.526316 0.736842
32 PCF 0.525641 0.890909
33 PC1 0.525641 0.890909
34 MC3 0.525641 0.890909
35 CN3 0.525 0.763636
36 PEE 0.506494 0.844828
37 OPC 0.494253 0.929825
38 SPU 0.487179 0.836066
39 CH5 0.483871 0.824561
40 PX2 0.479452 0.745455
41 PX8 0.479452 0.745455
42 3XU 0.477273 0.84127
43 6OU 0.47619 0.813559
44 LOP 0.47619 0.813559
45 L9Q 0.47619 0.813559
46 P5S 0.475 0.779661
47 CDL 0.474359 0.727273
48 POV 0.471264 0.875
49 L9R 0.471264 0.875
50 D3D 0.470588 0.724138
51 PGW 0.470588 0.724138
52 LPP 0.465753 0.732143
53 F57 0.465753 0.732143
54 6PH 0.465753 0.732143
55 3PH 0.465753 0.732143
56 7PH 0.465753 0.732143
57 ZPE 0.465116 0.813559
58 PGV 0.465116 0.724138
59 DR9 0.465116 0.724138
60 PGK 0.45977 0.7
61 P6L 0.45977 0.724138
62 7P9 0.459459 0.732143
63 OZ2 0.454545 0.724138
64 PEK 0.444444 0.813559
65 3PC 0.444444 0.872727
66 DGG 0.444444 0.7
67 44G 0.435897 0.736842
68 GP7 0.434783 0.813559
69 43Y 0.432432 0.927273
70 PII 0.428571 0.66129
71 PD7 0.418919 0.732143
72 PIF 0.418605 0.650794
73 PIZ 0.41573 0.66129
74 DLP 0.414894 0.875
75 D21 0.414634 0.719298
76 M7U 0.414634 0.732143
77 3PE 0.409639 0.758621
78 8ND 0.407895 0.62069
79 P50 0.406593 0.779661
80 AGA 0.404762 0.736842
81 IP9 0.404494 0.66129
82 PIO 0.404494 0.650794
83 52N 0.404494 0.650794
Ligand no: 2; Ligand: OLA; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 OLA 1 1
2 NER 1 1
3 ELA 1 1
4 VCA 0.939394 1
5 PAM 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 DCR 0.71875 0.954545
9 F15 0.71875 0.954545
10 EW8 0.71875 0.954545
11 X90 0.71875 0.954545
12 TDA 0.71875 0.954545
13 DKA 0.71875 0.954545
14 STE 0.71875 0.954545
15 MYR 0.71875 0.954545
16 11A 0.71875 0.954545
17 DAO 0.71875 0.954545
18 KNA 0.71875 0.954545
19 PLM 0.71875 0.954545
20 F23 0.71875 0.954545
21 OCA 0.6875 0.954545
22 ODD 0.675 0.956522
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.605263 0.84
27 3X1 0.564103 0.863636
28 ODT 0.555556 0.826087
29 T25 0.54717 0.709677
30 AZ1 0.53125 0.615385
31 10X 0.529412 0.645161
32 10Y 0.529412 0.645161
33 6NA 0.529412 0.863636
34 OLB 0.519231 0.617647
35 OLC 0.519231 0.617647
36 243 0.519231 0.846154
37 MVC 0.490566 0.617647
38 ACD 0.488889 0.956522
39 VA 0.478261 0.692308
40 3LA 0.47619 0.769231
41 78M 0.471698 0.617647
42 78N 0.471698 0.617647
43 EOD 0.468085 0.677419
44 MPG 0.45283 0.617647
45 14V 0.444444 0.714286
46 LEA 0.441176 0.772727
47 T24 0.438596 0.769231
48 BRC 0.435897 0.64
49 14U 0.431818 0.678571
50 M12 0.428571 0.833333
51 UNA 0.421053 0.636364
52 OCD 0.421053 0.636364
53 8YP 0.421053 0.636364
54 D0G 0.4 0.913043
55 BNV 0.4 0.913043
56 BMJ 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AG4; Ligand: OLA; 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: 2ag4.bio2) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AG4; Ligand: LP3; 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: 2ag4.bio2) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AG4; Ligand: OLA; 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: 2ag4.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2AG4; Ligand: LP3; 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: 2ag4.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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