Receptor
PDB id Resolution Class Description Source Keywords
3B7N 1.86 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF YEAST SEC14 HOMOLOG SFH1 IN COMPLEX WIT PHOSPHATIDYLINOSITOL SACCHAROMYCES CEREVISIAE SEC14 GOLGI PHOSPHOLIPID PHOSPHATIDYLINOSITOL SIGNALING
Ref.: FUNCTIONAL ANATOMY OF PHOSPHOLIPID BINDING AND REGU PHOSPHOINOSITIDE HOMEOSTASIS BY PROTEINS OF THE SEC SUPERFAMILY MOL.CELL V. 29 191 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:313;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
B7N A:314;
 Valid;
 none;
 submit data
865.122 C45 H85 O13 P CCCCC...
PO4 A:311;
A:312;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
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: B7N; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 B7N 1 1
2 PII 0.875 0.979592
3 T7X 0.819277 1
4 PIE 0.768293 0.94
5 PIF 0.75641 0.96
6 PIZ 0.719512 0.94
7 IP9 0.707317 0.94
8 PIO 0.707317 0.96
9 52N 0.707317 0.96
10 D21 0.701299 0.84
11 LOP 0.695122 0.711864
12 L9Q 0.695122 0.711864
13 6OU 0.695122 0.711864
14 D3D 0.686747 0.843137
15 PGW 0.686747 0.843137
16 RXY 0.686747 0.711864
17 DR9 0.678571 0.843137
18 PGV 0.678571 0.843137
19 PCW 0.670588 0.66129
20 P6L 0.670588 0.843137
21 P50 0.662791 0.736842
22 OZ2 0.662791 0.843137
23 ZPE 0.658824 0.711864
24 GP7 0.633333 0.711864
25 PSC 0.602151 0.66129
26 CD4 0.592593 0.82
27 PEF 0.585366 0.694915
28 8PE 0.585366 0.694915
29 3PE 0.585366 0.694915
30 PEV 0.585366 0.694915
31 PTY 0.585366 0.694915
32 PEH 0.585366 0.694915
33 6PH 0.584416 0.82
34 LPP 0.584416 0.82
35 7PH 0.584416 0.82
36 3PH 0.584416 0.82
37 F57 0.584416 0.82
38 1O2 0.580645 0.722222
39 PEE 0.578313 0.683333
40 PGT 0.578313 0.823529
41 9PE 0.578313 0.694915
42 LHG 0.578313 0.823529
43 PX8 0.576923 0.8
44 PX2 0.576923 0.8
45 7P9 0.576923 0.82
46 PEK 0.576087 0.711864
47 P3A 0.576087 0.807692
48 3TF 0.574468 0.722222
49 L9R 0.571429 0.622951
50 POV 0.571429 0.622951
51 LBN 0.571429 0.622951
52 HGP 0.564706 0.645161
53 LIO 0.564706 0.645161
54 PC7 0.564706 0.645161
55 HGX 0.564706 0.645161
56 PX4 0.564706 0.645161
57 6PL 0.564706 0.645161
58 PLD 0.564706 0.645161
59 P5S 0.564706 0.736842
60 PA8 0.564103 0.8
61 EPH 0.555556 0.711864
62 8SP 0.552941 0.736842
63 DB4 0.542169 0.9
64 CN3 0.539326 0.82
65 PD7 0.538462 0.82
66 5P5 0.534884 0.9
67 PIB 0.534884 0.9
68 1L2 0.534653 0.722222
69 M7U 0.523256 0.82
70 XP5 0.523256 0.645161
71 PBU 0.517241 0.9
72 CN6 0.516854 0.82
73 CDL 0.511628 0.745098
74 PGK 0.510638 0.777778
75 DGG 0.510417 0.846154
76 GGD 0.509434 0.727273
77 I35 0.505882 0.88
78 NKP 0.5 0.803922
79 PCK 0.5 0.615385
80 DLP 0.494949 0.622951
81 44G 0.494118 0.823529
82 44E 0.493671 0.82
83 PG8 0.488636 0.788462
84 42H 0.483871 0.666667
85 HXG 0.482759 0.645161
86 PSF 0.482759 0.736842
87 S12 0.473118 0.736842
88 MC3 0.472527 0.606557
89 PC1 0.472527 0.606557
90 PCF 0.472527 0.606557
91 OLC 0.469136 0.607843
92 OLB 0.469136 0.607843
93 AGA 0.461538 0.788462
94 PDK 0.457944 0.61194
95 DDR 0.455696 0.6
96 DGA 0.455696 0.6
97 L2C 0.455696 0.6
98 1EM 0.455696 0.6
99 FAW 0.455696 0.6
100 MVC 0.451219 0.607843
101 DGD 0.45098 0.709091
102 SQD 0.44898 0.71875
103 LTC 0.441667 0.61194
104 78N 0.439024 0.607843
105 78M 0.439024 0.607843
106 BQ9 0.434783 0.62
107 1WV 0.409639 0.607843
108 LPX 0.4 0.677966
Similar Ligands (3D)
Ligand no: 1; Ligand: B7N; 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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