Receptor
PDB id Resolution Class Description Source Keywords
3LJU 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FULL LENGTH CENTAURIN ALPHA-1 BOUND WIT GROUP OF PIP3 HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM GAP GTPASE ACTIVATION SGCBINDING NUCLEUS PHOSPHOPROTEIN ZINC-FINGER HYDROLASE AC
Ref.: PHOSPHORYLATION-INDEPENDENT DUAL-SITE BINDING OF TH DOMAIN OF KIF13 MEDIATES PHOSPHOINOSITIDE TRANSPORT CENTAURIN ALPHA1. PROC.NATL.ACAD.SCI.USA V. 107 20346 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IP9 X:371;
X:372;
Valid;
Valid;
none;
none;
submit data
826.546 C25 H50 O22 P4 CCCCC...
ZN X:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LJU 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FULL LENGTH CENTAURIN ALPHA-1 BOUND WIT GROUP OF PIP3 HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM GAP GTPASE ACTIVATION SGCBINDING NUCLEUS PHOSPHOPROTEIN ZINC-FINGER HYDROLASE AC
Ref.: PHOSPHORYLATION-INDEPENDENT DUAL-SITE BINDING OF TH DOMAIN OF KIF13 MEDIATES PHOSPHOINOSITIDE TRANSPORT CENTAURIN ALPHA1. PROC.NATL.ACAD.SCI.USA V. 107 20346 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3LJU - IP9 C25 H50 O22 P4 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3LJU - IP9 C25 H50 O22 P4 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3LJU - IP9 C25 H50 O22 P4 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IP9; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 IP9 1 1
2 PIZ 0.985507 1
3 PIO 0.863014 0.979592
4 52N 0.863014 0.979592
5 PIF 0.821918 0.979592
6 PII 0.77027 0.959184
7 B7N 0.707317 0.94
8 PBU 0.641026 0.918367
9 I35 0.631579 0.9375
10 3PH 0.616438 0.875
11 6PH 0.616438 0.875
12 F57 0.616438 0.875
13 7PH 0.616438 0.875
14 LPP 0.616438 0.875
15 T7X 0.615385 0.94
16 7P9 0.608108 0.875
17 CD4 0.602564 0.836735
18 8SP 0.6 0.719298
19 5P5 0.6 0.918367
20 PIB 0.6 0.918367
21 PEH 0.594937 0.706897
22 3PE 0.594937 0.706897
23 PTY 0.594937 0.706897
24 PEF 0.594937 0.706897
25 8PE 0.594937 0.706897
26 PEV 0.594937 0.706897
27 PA8 0.594595 0.816327
28 PC7 0.592593 0.655738
29 HGP 0.592593 0.655738
30 PLD 0.592593 0.655738
31 PX4 0.592593 0.655738
32 P5S 0.592593 0.719298
33 LIO 0.592593 0.655738
34 HGX 0.592593 0.655738
35 6PL 0.592593 0.655738
36 DB4 0.589744 0.918367
37 PD7 0.589041 0.875
38 PGT 0.5875 0.803922
39 9PE 0.5875 0.706897
40 LHG 0.5875 0.803922
41 PEE 0.5875 0.694915
42 PX8 0.586667 0.816327
43 PX2 0.586667 0.816327
44 D21 0.567901 0.857143
45 XP5 0.567901 0.655738
46 4PT 0.564706 0.9
47 6OU 0.551724 0.694915
48 L9Q 0.551724 0.694915
49 LOP 0.551724 0.694915
50 PCW 0.550562 0.645161
51 PIE 0.549451 0.882353
52 M7U 0.548781 0.875
53 CN3 0.546512 0.836735
54 D3D 0.545455 0.788462
55 PGW 0.545455 0.788462
56 RXY 0.545455 0.694915
57 44E 0.540541 0.875
58 DR9 0.539326 0.788462
59 PGV 0.539326 0.788462
60 P6L 0.533333 0.788462
61 TGL 0.528571 0.604167
62 OZ2 0.527473 0.788462
63 P50 0.527473 0.719298
64 HXG 0.52439 0.655738
65 PSF 0.52439 0.719298
66 CN6 0.523256 0.836735
67 ZPE 0.522222 0.694915
68 PCK 0.521739 0.625
69 44G 0.518519 0.803922
70 CDL 0.518072 0.76
71 PGK 0.516484 0.759259
72 DGG 0.516129 0.826923
73 PG8 0.511905 0.769231
74 MC3 0.511628 0.616667
75 PC1 0.511628 0.616667
76 PCF 0.511628 0.616667
77 PSC 0.510417 0.645161
78 GP7 0.505263 0.694915
79 PEK 0.484211 0.694915
80 AGA 0.482759 0.769231
81 3PI 0.482759 0.918367
82 LBN 0.478723 0.606557
83 L9R 0.478723 0.606557
84 POV 0.478723 0.606557
85 PDK 0.475728 0.621212
86 DDR 0.460526 0.612245
87 FAW 0.460526 0.612245
88 L2C 0.460526 0.612245
89 1EM 0.460526 0.612245
90 DGA 0.460526 0.612245
91 1O2 0.459184 0.672727
92 DGD 0.454545 0.690909
93 3TF 0.454545 0.672727
94 P3A 0.453608 0.754717
95 EPH 0.442308 0.694915
96 SQD 0.4375 0.703125
97 DLP 0.425743 0.606557
98 1L2 0.424528 0.672727
99 GGD 0.418182 0.678571
100 NKO 0.4125 0.836735
101 NKN 0.4125 0.836735
102 LPC 0.404494 0.66129
103 LP3 0.404494 0.66129
104 K6G 0.404494 0.66129
105 LAP 0.404494 0.66129
106 LPX 0.402299 0.689655
Similar Ligands (3D)
Ligand no: 1; Ligand: IP9; 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 : 3LJU; Ligand: IP9; 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: 3lju.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3LJU; Ligand: IP9; 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: 3lju.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback