Receptor
PDB id Resolution Class Description Source Keywords
4INQ 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF OSH3 ORD IN COMPLEX WITH PI(4)P FROM SACCHAROMYCES CEREVISIAE SACCHAROMYCES CEREVISIAE BETA BARREL LIPID TRANSPORT PI(4)P LIPID BINDING PROTEIN
Ref.: STRUCTURE OF OSH3 REVEALS A CONSERVED MODE OF PHOSPHOINOSITIDE BINDING IN OXYSTEROL-BINDING PROTE STRUCTURE V. 21 1203 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PIF A:1001;
Valid;
none;
submit data
666.587 C25 H48 O16 P2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4INQ 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF OSH3 ORD IN COMPLEX WITH PI(4)P FROM SACCHAROMYCES CEREVISIAE SACCHAROMYCES CEREVISIAE BETA BARREL LIPID TRANSPORT PI(4)P LIPID BINDING PROTEIN
Ref.: STRUCTURE OF OSH3 REVEALS A CONSERVED MODE OF PHOSPHOINOSITIDE BINDING IN OXYSTEROL-BINDING PROTE STRUCTURE V. 21 1203 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4INQ - PIF C25 H48 O16 P2 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 4INQ - PIF C25 H48 O16 P2 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 4INQ - PIF C25 H48 O16 P2 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIF; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 PIF 1 1
2 PIO 0.873239 1
3 52N 0.873239 1
4 PII 0.855072 0.979592
5 IP9 0.821918 0.979592
6 PIZ 0.810811 0.979592
7 B7N 0.75641 0.96
8 DB4 0.728571 0.938776
9 T7X 0.674419 0.96
10 PBU 0.644737 0.938776
11 7PH 0.642857 0.857143
12 3PH 0.642857 0.857143
13 LPP 0.642857 0.857143
14 6PH 0.642857 0.857143
15 7P9 0.633803 0.857143
16 CD4 0.626667 0.82
17 PIB 0.623377 0.938776
18 5P5 0.623377 0.938776
19 8PE 0.618421 0.694915
20 PEF 0.618421 0.694915
21 PTY 0.618421 0.694915
22 PEH 0.618421 0.694915
23 PEV 0.618421 0.694915
24 HGX 0.615385 0.645161
25 LIO 0.615385 0.645161
26 HGP 0.615385 0.645161
27 6PL 0.615385 0.645161
28 PC7 0.615385 0.645161
29 P5S 0.615385 0.736842
30 PLD 0.615385 0.645161
31 PD7 0.614286 0.857143
32 PX2 0.611111 0.8
33 PGT 0.61039 0.823529
34 9PE 0.61039 0.694915
35 LHG 0.61039 0.823529
36 PEE 0.61039 0.683333
37 XP5 0.589744 0.645161
38 M7U 0.56962 0.857143
39 PIE 0.568182 0.901961
40 CN3 0.566265 0.82
41 44E 0.56338 0.857143
42 LOP 0.552941 0.683333
43 L9Q 0.552941 0.683333
44 PCW 0.551724 0.634921
45 PGW 0.546512 0.807692
46 PSF 0.544304 0.736842
47 CN6 0.542169 0.82
48 PGV 0.54023 0.807692
49 DR9 0.54023 0.807692
50 PCK 0.539326 0.615385
51 44G 0.538462 0.823529
52 CDL 0.5375 0.745098
53 P6L 0.534091 0.807692
54 PGK 0.534091 0.777778
55 DGG 0.533333 0.846154
56 OZ2 0.52809 0.807692
57 ZPE 0.522727 0.683333
58 PCF 0.511905 0.606557
59 MC3 0.511905 0.606557
60 PC1 0.511905 0.606557
61 PSC 0.510638 0.634921
62 3PE 0.506024 0.627119
63 GP7 0.505376 0.683333
64 PDK 0.50505 0.61194
65 AGA 0.5 0.788462
66 PEK 0.5 0.683333
67 3PI 0.482353 0.9
68 DDR 0.479452 0.6
69 DGA 0.479452 0.6
70 L2C 0.479452 0.6
71 DGD 0.46875 0.709091
72 1O2 0.458333 0.690909
73 3TF 0.453608 0.690909
74 P3A 0.452632 0.773585
75 SQD 0.451613 0.71875
76 4PT 0.444444 0.882353
77 NKN 0.428571 0.82
78 EPH 0.427184 0.683333
79 1L2 0.423077 0.690909
80 LP3 0.418605 0.650794
81 LPC 0.418605 0.650794
82 LAP 0.418605 0.650794
83 GGD 0.40367 0.696429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4INQ; Ligand: PIF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4inq.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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