CodePIO
Name[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
Synonymsdioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate
Identifier[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
FormulaC25 H49 O19 P3
Molecular Weight746.566
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
PubChem9543520
Formal Charge0
Total Atoms96
Total Chiral Atoms7
Total Bonds96
Total Aromatic Bonds0
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8JRU B1 Peptide Glucagon Glucagon Homo Sapiens - - Arrestin2 3.5 2023-08-16 10.1038/s41586-023-06420-x

A 2D representation of the interactions of PIO in 8JRU
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:G164 R:R:G165 2.11 0 No No 3 3 2 1
R:R:G165 R:R:L169 3.42 4 No No 3 9 1 1
R:R:G165 V:V:?701 5.62 4 No Yes 3 0 1 0
R:R:H170 R:R:L169 3.86 0 No No 7 9 2 1
R:R:L169 V:V:?701 9.1 4 No Yes 9 0 1 0
V:V:K324 V:V:S234 4.59 4 Yes No 6 5 1 2
V:V:R236 V:V:Y238 13.38 4 Yes Yes 5 4 1 2
V:V:K250 V:V:R236 13.61 4 No Yes 5 5 2 1
V:V:K324 V:V:R236 6.19 4 Yes Yes 6 5 1 1
V:V:E346 V:V:R236 2.33 4 No Yes 8 5 2 1
V:V:?701 V:V:R236 9.98 4 Yes Yes 0 5 0 1
V:V:K250 V:V:Y238 11.94 4 No Yes 5 4 2 2
V:V:E346 V:V:Y238 10.1 4 No Yes 8 4 2 2
V:V:K324 V:V:K326 5.75 4 Yes Yes 6 7 1 2
V:V:A344 V:V:K324 4.82 0 No Yes 4 6 2 1
V:V:?701 V:V:K324 6.95 4 Yes Yes 0 6 0 1
V:V:D342 V:V:K326 2.77 0 No Yes 7 7 1 2
V:V:?701 V:V:D342 4.46 4 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links5.00
Average Number Of Links With An Hub2.00
Average Interaction Strength7.22
Average Nodes In Shell14.00
Average Hubs In Shell5.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell15.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8JRV B1 Peptide Glucagon Glucagon Homo Sapiens Glucagon - Arrestin2 3.3 2023-08-16 10.1038/s41586-023-06420-x

A 2D representation of the interactions of PIO in 8JRV
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:E410 R:R:L166 7.95 3 Yes No 8 7 2 2
R:R:L166 R:R:R414 3.64 3 No Yes 7 5 2 1
R:R:E410 R:R:R414 2.33 3 Yes Yes 8 5 2 1
R:R:R414 R:R:R417 3.2 3 Yes No 5 7 1 2
R:R:R414 V:V:?701 6.99 3 Yes Yes 5 0 1 0
V:V:K232 V:V:K326 11.49 0 No Yes 6 7 2 1
V:V:R236 V:V:S234 2.64 3 Yes No 5 5 1 2
V:V:K324 V:V:S234 3.06 3 Yes No 6 5 1 2
V:V:K250 V:V:R236 8.66 0 No Yes 5 5 2 1
V:V:K324 V:V:R236 13.61 3 Yes Yes 6 5 1 1
V:V:?701 V:V:R236 25.95 3 Yes Yes 0 5 0 1
V:V:A344 V:V:K324 3.21 0 No Yes 4 6 2 1
V:V:E346 V:V:K324 12.15 3 No Yes 8 6 2 1
V:V:?701 V:V:K324 18.53 3 Yes Yes 0 6 0 1
V:V:K326 V:V:V328 4.55 3 Yes No 7 4 1 2
V:V:D342 V:V:K326 13.83 3 No Yes 7 7 2 1
V:V:?701 V:V:K326 2.32 3 Yes Yes 0 7 0 1
V:V:D342 V:V:V328 8.76 3 No No 7 4 2 2
StatisticsValue
Average Number Of Links4.00
Average Number Of Links With An Hub4.00
Average Interaction Strength13.45
Average Nodes In Shell15.00
Average Hubs In Shell6.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell17.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links4.50
Average Number Of Links With An Hub3.00
Average Interaction Strength10.33
Average Nodes In Shell14.50
Average Hubs In Shell5.50
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell16.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)