Receptor
PDB id Resolution Class Description Source Keywords
3Q8G 1.8 Å NON-ENZYME: OTHER RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL TRANSFER P FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EVOLUTION SACCHAROMYCES CEREVISIAE CRAL-TRIO STRING MOTIF SIGNALING PROTEIN DIRECTED EVOLUTISEC14 PHOSPHOLIPID TRANSPORTER LIPID PHOSPHATIDYLINOSITOPHOSPHATIDYLCHOLINE
Ref.: RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL T PROTEIN FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EV MOL.BIOL.CELL V. 22 892 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3968;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PEE A:311;
Valid;
none;
submit data
749.073 C41 H83 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3Q8G 1.8 Å NON-ENZYME: OTHER RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL TRANSFER P FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EVOLUTION SACCHAROMYCES CEREVISIAE CRAL-TRIO STRING MOTIF SIGNALING PROTEIN DIRECTED EVOLUTISEC14 PHOSPHOLIPID TRANSPORTER LIPID PHOSPHATIDYLINOSITOPHOSPHATIDYLCHOLINE
Ref.: RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL T PROTEIN FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EV MOL.BIOL.CELL V. 22 892 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3B7Q - 6PL C42 H85 N O8 P CCCCCCCCCC....
2 3B74 - PEE C41 H83 N O8 P CCCCCCCCCC....
3 3B7N - B7N C45 H85 O13 P CCCCCCCCCC....
4 3Q8G - PEE C41 H83 N O8 P CCCCCCCCCC....
5 3B7Z - B7N C45 H85 O13 P CCCCCCCCCC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3B7Q - 6PL C42 H85 N O8 P CCCCCCCCCC....
2 3B74 - PEE C41 H83 N O8 P CCCCCCCCCC....
3 3B7N - B7N C45 H85 O13 P CCCCCCCCCC....
4 3Q8G - PEE C41 H83 N O8 P CCCCCCCCCC....
5 3B7Z - B7N C45 H85 O13 P CCCCCCCCCC....
6 1AUA - BOG C14 H28 O6 CCCCCCCCO[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3B7Q - 6PL C42 H85 N O8 P CCCCCCCCCC....
2 3B74 - PEE C41 H83 N O8 P CCCCCCCCCC....
3 3B7N - B7N C45 H85 O13 P CCCCCCCCCC....
4 3Q8G - PEE C41 H83 N O8 P CCCCCCCCCC....
5 3B7Z - B7N C45 H85 O13 P CCCCCCCCCC....
6 1AUA - BOG C14 H28 O6 CCCCCCCCO[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PEE; Similar ligands found: 100
No: Ligand ECFP6 Tc MDL keys Tc
1 PEE 1 1
2 PEH 0.8 0.980769
3 PEF 0.8 0.980769
4 PEV 0.8 0.980769
5 PTY 0.8 0.980769
6 8PE 0.8 0.980769
7 3PE 0.8 0.980769
8 9PE 0.787879 0.980769
9 6PL 0.764706 0.810345
10 HGX 0.764706 0.810345
11 PC7 0.764706 0.810345
12 LIO 0.764706 0.810345
13 PX4 0.764706 0.810345
14 HGP 0.764706 0.810345
15 PLD 0.764706 0.810345
16 CD4 0.757576 0.807692
17 LHG 0.735294 0.811321
18 PGT 0.735294 0.811321
19 P5S 0.714286 0.888889
20 XP5 0.710145 0.810345
21 6PH 0.703125 0.773585
22 LPP 0.703125 0.773585
23 F57 0.703125 0.773585
24 3PH 0.703125 0.773585
25 7PH 0.703125 0.773585
26 6OU 0.702703 0.962264
27 LOP 0.702703 0.962264
28 L9Q 0.702703 0.962264
29 8SP 0.7 0.888889
30 RXY 0.693333 0.962264
31 PX2 0.692308 0.788462
32 PX8 0.692308 0.788462
33 7P9 0.692308 0.773585
34 PA8 0.676923 0.788462
35 CN3 0.675676 0.807692
36 PCW 0.675325 0.79661
37 ZPE 0.662338 0.962264
38 PCK 0.658228 0.770492
39 HXG 0.657143 0.810345
40 PGW 0.649351 0.796296
41 D3D 0.649351 0.796296
42 CN6 0.648649 0.807692
43 PII 0.648649 0.694915
44 PD7 0.646154 0.773585
45 PGV 0.641026 0.796296
46 DR9 0.641026 0.796296
47 GP7 0.634146 0.962264
48 PGK 0.632911 0.767857
49 P6L 0.632911 0.796296
50 PEK 0.62963 0.962264
51 44G 0.628571 0.811321
52 OZ2 0.625 0.796296
53 P50 0.625 0.888889
54 PSC 0.619048 0.79661
55 M7U 0.616438 0.773585
56 D21 0.616438 0.759259
57 PSF 0.611111 0.888889
58 PIF 0.61039 0.683333
59 DGG 0.609756 0.767857
60 CDL 0.60274 0.769231
61 PIZ 0.6 0.694915
62 44E 0.590909 0.773585
63 IP9 0.5875 0.694915
64 52N 0.5875 0.683333
65 PIO 0.5875 0.683333
66 B7N 0.578313 0.683333
67 PG8 0.573333 0.811321
68 PCF 0.571429 0.741379
69 MC3 0.571429 0.741379
70 PC1 0.571429 0.741379
71 PDK 0.571429 0.819672
72 8ND 0.557143 0.716981
73 AGA 0.538462 0.811321
74 EPH 0.532609 0.962264
75 LPX 0.527027 0.961538
76 PIE 0.517241 0.666667
77 T7X 0.516484 0.683333
78 POV 0.511628 0.728814
79 LBN 0.511628 0.728814
80 L9R 0.511628 0.728814
81 LPC 0.506494 0.844828
82 LAP 0.506494 0.844828
83 K6G 0.506494 0.844828
84 LP3 0.506494 0.844828
85 P3A 0.5 0.796296
86 CN5 0.481013 0.826923
87 NKO 0.464789 0.773585
88 NKN 0.464789 0.773585
89 42H 0.453488 0.830508
90 DLP 0.451613 0.728814
91 S12 0.425287 0.854545
92 43Y 0.421053 0.775862
93 PC5 0.419753 0.66129
94 NKP 0.4125 0.759259
95 PCJ 0.409091 0.661017
96 PGM 0.405063 0.792453
97 DB4 0.402439 0.633333
98 I35 0.402439 0.644068
99 PBU 0.4 0.633333
100 3PC 0.4 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: PEE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q8G; Ligand: PEE; 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: 3q8g.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
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