Receptor
PDB id Resolution Class Description Source Keywords
4NS0 1.8 Å NON-ENZYME: OTHER THE C2A DOMAIN OF RABPHILIN 3A IN COMPLEX WITH PI(4,5)P2 RATTUS NORVEGICUS C2 DOMAIN CALCIUM BINDING PHOSPHOLIPID BINDING RABPHILIN-SYNAPTIC EXOCYTOSIS METAL-BINDING PROTEIN TRANSPORT C-2 DFOLD EXOPHILIN-1
Ref.: STRUCTURAL INSIGHTS INTO THE CA2+ AND PI(4,5)P2 BIN MODES OF THE C2 DOMAINS OF RABPHILIN 3A AND SYNAPTO PROC.NATL.ACAD.SCI.USA 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PIO A:601;
 Valid;
 none;
 submit data
746.566 C25 H49 O19 P3 CCCCC...
SO4 A:602;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NS0 1.8 Å NON-ENZYME: OTHER THE C2A DOMAIN OF RABPHILIN 3A IN COMPLEX WITH PI(4,5)P2 RATTUS NORVEGICUS C2 DOMAIN CALCIUM BINDING PHOSPHOLIPID BINDING RABPHILIN-SYNAPTIC EXOCYTOSIS METAL-BINDING PROTEIN TRANSPORT C-2 DFOLD EXOPHILIN-1
Ref.: STRUCTURAL INSIGHTS INTO THE CA2+ AND PI(4,5)P2 BIN MODES OF THE C2 DOMAINS OF RABPHILIN 3A AND SYNAPTO PROC.NATL.ACAD.SCI.USA 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4NP9 - I3P C6 H15 O15 P3 [C@H]1([C@....
2 4NS0 - PIO C25 H49 O19 P3 CCCCCCCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4NP9 - I3P C6 H15 O15 P3 [C@H]1([C@....
2 4NS0 - PIO C25 H49 O19 P3 CCCCCCCC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4NP9 - I3P C6 H15 O15 P3 [C@H]1([C@....
2 4NS0 - PIO C25 H49 O19 P3 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PIO; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 PIO 1 1
2 52N 1 1
3 PIF 0.873239 1
4 IP9 0.863014 0.979592
5 PIZ 0.851351 0.979592
6 PII 0.794521 0.979592
7 PBU 0.753425 0.938776
8 B7N 0.707317 0.96
9 T7X 0.651685 0.96
10 DB4 0.631579 0.938776
11 PIB 0.620253 0.938776
12 5P5 0.620253 0.938776
13 8SP 0.620253 0.736842
14 7PH 0.616438 0.857143
15 6PH 0.616438 0.857143
16 3PH 0.616438 0.857143
17 F57 0.616438 0.857143
18 LPP 0.616438 0.857143
19 P5S 0.6125 0.736842
20 I35 0.61039 0.918367
21 7P9 0.608108 0.857143
22 CD4 0.602564 0.82
23 PTY 0.594937 0.694915
24 PEH 0.594937 0.694915
25 PEV 0.594937 0.694915
26 PEF 0.594937 0.694915
27 8PE 0.594937 0.694915
28 3PE 0.594937 0.694915
29 PA8 0.594595 0.8
30 PLD 0.592593 0.645161
31 HGP 0.592593 0.645161
32 6PL 0.592593 0.645161
33 PC7 0.592593 0.645161
34 HGX 0.592593 0.645161
35 LIO 0.592593 0.645161
36 PX4 0.592593 0.645161
37 PD7 0.589041 0.857143
38 PEE 0.5875 0.683333
39 9PE 0.5875 0.694915
40 PGT 0.5875 0.823529
41 LHG 0.5875 0.823529
42 PX2 0.586667 0.8
43 PX8 0.586667 0.8
44 XP5 0.567901 0.645161
45 PIE 0.549451 0.901961
46 D21 0.548781 0.84
47 M7U 0.548781 0.857143
48 CN3 0.546512 0.82
49 PSF 0.54321 0.736842
50 44E 0.540541 0.857143
51 L9Q 0.534091 0.683333
52 LOP 0.534091 0.683333
53 6OU 0.534091 0.683333
54 PCW 0.533333 0.634921
55 D3D 0.52809 0.807692
56 PGW 0.52809 0.807692
57 RXY 0.52809 0.683333
58 P50 0.527473 0.706897
59 HXG 0.52439 0.645161
60 CN6 0.523256 0.82
61 DR9 0.522222 0.807692
62 PGV 0.522222 0.807692
63 PCK 0.521739 0.615385
64 44G 0.518519 0.823529
65 CDL 0.518072 0.745098
66 PGK 0.516484 0.777778
67 P6L 0.516484 0.807692
68 DGG 0.516129 0.846154
69 PG8 0.511905 0.788462
70 OZ2 0.51087 0.807692
71 PSC 0.510417 0.634921
72 ZPE 0.505495 0.683333
73 PEK 0.5 0.683333
74 MC3 0.494253 0.606557
75 PC1 0.494253 0.606557
76 PCF 0.494253 0.606557
77 GP7 0.489583 0.683333
78 AGA 0.482759 0.788462
79 4PT 0.477778 0.882353
80 PDK 0.475728 0.61194
81 3PI 0.465909 0.9
82 L2C 0.460526 0.6
83 1EM 0.460526 0.6
84 DGA 0.460526 0.6
85 FAW 0.460526 0.6
86 DDR 0.460526 0.6
87 DGD 0.454545 0.709091
88 1O2 0.444444 0.690909
89 3TF 0.44 0.690909
90 P3A 0.438776 0.773585
91 SQD 0.4375 0.71875
92 1L2 0.424528 0.690909
93 EPH 0.415094 0.683333
94 NKN 0.4125 0.82
95 NKO 0.4125 0.82
96 IBS 0.405063 0.74
97 LPC 0.404494 0.650794
98 LP3 0.404494 0.650794
99 LAP 0.404494 0.650794
100 K6G 0.404494 0.650794
101 LPX 0.402299 0.677966
Similar Ligands (3D)
Ligand no: 1; Ligand: PIO; 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 : 4NS0; Ligand: PIO; 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: 4ns0.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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