Receptor
PDB id Resolution Class Description Source Keywords
5T85 2.37 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 10E8 FAB IN COMPLEX WITH THE MPER EPITO SCAFFOLD T117V2 AND PHOSPHATIDYLGLYCEROL (06:0 PG) HOMO SAPIENS HIV-1 GP41 MPER 10E8 FAB LIPID MEMBRANE IMMUNE SYSTEM
Ref.: LIPID INTERACTIONS AND ANGLE OF APPROACH TO THE HIV MEMBRANE OF BROADLY NEUTRALIZING ANTIBODY 10E8: INS VACCINE AND THERAPEUTIC DESIGN. PLOS PATHOG. V. 13 06212 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
44G L:301;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
442.438 C18 H35 O10 P CCCCC...
PGE L:302;
G:201;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T85 2.37 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF 10E8 FAB IN COMPLEX WITH THE MPER EPITO SCAFFOLD T117V2 AND PHOSPHATIDYLGLYCEROL (06:0 PG) HOMO SAPIENS HIV-1 GP41 MPER 10E8 FAB LIPID MEMBRANE IMMUNE SYSTEM
Ref.: LIPID INTERACTIONS AND ANGLE OF APPROACH TO THE HIV MEMBRANE OF BROADLY NEUTRALIZING ANTIBODY 10E8: INS VACCINE AND THERAPEUTIC DESIGN. PLOS PATHOG. V. 13 06212 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 44G; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 44G 1 1
2 LHG 0.868852 1
3 PGT 0.868852 1
4 D3D 0.757143 0.977778
5 PGW 0.757143 0.977778
6 CD4 0.75 0.954545
7 PGV 0.746479 0.977778
8 DR9 0.746479 0.977778
9 PGK 0.736111 0.93617
10 P6L 0.736111 0.977778
11 OZ2 0.726027 0.977778
12 PSF 0.723077 0.843137
13 DGG 0.706667 0.93617
14 44E 0.683333 0.911111
15 CN3 0.666667 0.954545
16 CN6 0.638889 0.954545
17 8PE 0.637681 0.826923
18 PEF 0.637681 0.826923
19 PEH 0.637681 0.826923
20 PTY 0.637681 0.826923
21 PEV 0.637681 0.826923
22 P5S 0.633803 0.843137
23 PEE 0.628571 0.811321
24 XP5 0.628571 0.701754
25 9PE 0.628571 0.826923
26 6PL 0.611111 0.701754
27 HGP 0.611111 0.701754
28 PC7 0.611111 0.701754
29 LIO 0.611111 0.701754
30 PLD 0.611111 0.701754
31 HGX 0.611111 0.701754
32 PD7 0.609375 0.911111
33 3PH 0.590909 0.911111
34 7PH 0.590909 0.911111
35 6PH 0.590909 0.911111
36 LPP 0.590909 0.911111
37 F57 0.590909 0.911111
38 AGA 0.589041 0.955556
39 7P9 0.58209 0.911111
40 PX2 0.58209 0.888889
41 PX8 0.58209 0.888889
42 6OU 0.564103 0.811321
43 L9Q 0.564103 0.811321
44 LOP 0.564103 0.811321
45 P50 0.555556 0.807692
46 PII 0.552632 0.84
47 CDL 0.547945 0.866667
48 PCW 0.54321 0.689655
49 PIF 0.538462 0.823529
50 ZPE 0.530864 0.811321
51 PCK 0.53012 0.666667
52 P3A 0.52381 0.934783
53 D21 0.52 0.891304
54 M7U 0.52 0.911111
55 IP9 0.518519 0.803922
56 PIO 0.518519 0.823529
57 52N 0.518519 0.823529
58 TGL 0.516129 0.659091
59 PIZ 0.512195 0.803922
60 GP7 0.511628 0.811321
61 PEK 0.505882 0.811321
62 PSC 0.5 0.689655
63 B7N 0.494118 0.823529
64 L2C 0.484848 0.704545
65 FAW 0.484848 0.704545
66 DGA 0.484848 0.704545
67 DDR 0.484848 0.704545
68 3PE 0.474359 0.75
69 PDK 0.463158 0.716667
70 PC1 0.4625 0.660714
71 PCF 0.4625 0.660714
72 MC3 0.4625 0.660714
73 EPH 0.457447 0.811321
74 T7X 0.44086 0.823529
75 LBR 0.438356 0.652174
76 PIE 0.438202 0.769231
77 LPC 0.435897 0.736842
78 LP3 0.435897 0.736842
79 LAP 0.435897 0.736842
80 GYM 0.430769 0.727273
81 1QW 0.430769 0.727273
82 PGM 0.426667 0.933333
83 DB4 0.423077 0.764706
84 PBU 0.419753 0.764706
85 3PC 0.419753 0.642857
86 POV 0.41573 0.649123
87 L9R 0.41573 0.649123
88 S12 0.411765 0.807692
89 NKO 0.408451 0.911111
90 NKN 0.408451 0.911111
91 43Y 0.405405 0.666667
92 SQD 0.404494 0.640625
93 5P5 0.402439 0.764706
94 PIB 0.402439 0.764706
95 GSE 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T85; Ligand: 44G; 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: 5t85.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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