CodeJ89
Name(2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol
Synonyms
Identifier[(2~{S})-2-azanyl-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
FormulaC19 H34 N O5 P
Molecular Weight387.451
SMILESCCCCCCCCc1ccc(cc1)CC[C@](CO)(COP(=O)(O)O)N
PubChem11452022
Formal Charge0
Total Atoms60
Total Chiral Atoms1
Total Bonds60
Total Aromatic Bonds6
Networks3
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This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7EO2 A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens FTY720-P - Gi1/Beta1/Gamma2 2.89 2022-01-05 10.1038/s41589-021-00930-3

A 2D representation of the interactions of J89 in 7EO2
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:K34 R:R:Y29 4.78 1 Yes Yes 6 7 1 1
R:R:T109 R:R:Y29 12.48 1 Yes Yes 5 7 1 1
R:R:W117 R:R:Y29 6.75 1 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 5.56 1 Yes Yes 3 7 2 1
L:L:?1 R:R:Y29 6.07 1 Yes Yes 0 7 0 1
R:R:K34 R:R:T32 3 1 Yes No 6 8 1 2
R:R:P196 R:R:T32 5.25 1 Yes No 3 8 2 2
R:R:F291 R:R:K34 4.96 0 No Yes 1 6 2 1
L:L:?1 R:R:K34 3.65 1 Yes Yes 0 6 0 1
R:R:M124 R:R:Y98 8.38 1 Yes Yes 6 6 1 2
R:R:L297 R:R:Y98 4.69 0 No Yes 5 6 1 2
R:R:N101 R:R:R120 7.23 1 No Yes 5 6 1 2
R:R:M124 R:R:N101 7.01 1 Yes No 6 5 1 1
L:L:?1 R:R:N101 5.93 1 Yes No 0 5 0 1
R:R:G106 R:R:S105 3.71 0 No No 4 4 2 1
L:L:?1 R:R:S105 5.18 1 Yes No 0 4 0 1
R:R:T109 R:R:Y110 4.99 1 Yes Yes 5 5 1 2
R:R:T109 R:R:W117 3.64 1 Yes Yes 5 9 1 2
R:R:R120 R:R:T109 2.59 1 Yes Yes 6 5 2 1
L:L:?1 R:R:T109 8.9 1 Yes Yes 0 5 0 1
R:R:R120 R:R:W117 9 1 Yes Yes 6 9 2 2
R:R:E121 R:R:W117 5.45 1 Yes Yes 5 9 1 2
R:R:P196 R:R:W117 2.7 1 Yes Yes 3 9 2 2
R:R:E121 R:R:R120 3.49 1 Yes Yes 5 6 1 2
R:R:E121 R:R:L195 2.65 1 Yes Yes 5 3 1 1
R:R:E121 R:R:Y198 5.61 1 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 9.15 1 Yes Yes 0 5 0 1
R:R:L128 R:R:M124 2.83 1 No Yes 6 6 1 1
L:L:?1 R:R:M124 6.1 1 Yes Yes 0 6 0 1
R:R:F125 R:R:Y202 3.09 1 No Yes 5 7 1 2
R:R:C206 R:R:F125 8.38 1 No No 6 5 2 1
L:L:?1 R:R:F125 7.36 1 Yes No 0 5 0 1
L:L:?1 R:R:L128 7.17 1 Yes No 0 6 0 1
R:R:L195 R:R:V194 2.98 1 Yes No 3 4 1 2
R:R:L195 R:R:Y198 10.55 1 Yes Yes 3 4 1 2
L:L:?1 R:R:L195 3.58 1 Yes Yes 0 3 0 1
R:R:Y198 R:R:Y202 6.95 1 Yes Yes 4 7 2 2
R:R:C206 R:R:Y202 6.72 1 No Yes 6 7 2 2
R:R:F210 R:R:L214 2.44 0 Yes No 7 5 1 2
R:R:F210 R:R:W269 12.03 0 Yes Yes 7 8 1 2
R:R:F210 R:R:F273 7.5 0 Yes Yes 7 6 1 2
L:L:?1 R:R:F210 6.31 1 Yes Yes 0 7 0 1
R:R:L272 R:R:L276 2.77 0 No No 6 6 1 2
R:R:A300 R:R:L272 4.73 0 No No 7 6 2 1
L:L:?1 R:R:L272 2.39 1 Yes No 0 6 0 1
L:L:?1 R:R:L297 3.58 1 Yes No 0 5 0 1
R:R:E121 R:R:G122 1.64 1 Yes No 5 6 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength5.80
Average Nodes In Shell32.00
Average Hubs In Shell17.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell43.00
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
7EW2 A Lipid Lysophospholipid (S1P) S1P3 Homo sapiens Fingolimod - Gi1/Beta1/Gamma2 3.1 2021-09-29 10.1038/s41422-021-00567-w

A 2D representation of the interactions of J89 in 7EW2
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:L28 R:R:Y22 2.34 2 Yes Yes 3 9 2 1
R:R:T103 R:R:Y22 8.74 2 Yes Yes 5 9 1 1
R:R:F104 R:R:Y22 5.16 2 Yes Yes 7 9 2 1
R:R:P190 R:R:Y22 11.13 0 No Yes 4 9 2 1
L:L:?1 R:R:Y22 4.05 2 Yes Yes 0 9 0 1
R:R:F104 R:R:L28 3.65 2 Yes Yes 7 3 2 2
R:R:R31 R:R:T103 2.59 2 No Yes 4 5 1 1
R:R:F104 R:R:R31 3.21 2 Yes No 7 4 2 1
L:L:?1 R:R:R31 10.48 2 Yes No 0 4 0 1
R:R:N95 R:R:Y92 4.65 2 Yes Yes 6 6 1 2
R:R:M118 R:R:Y92 8.38 2 No Yes 6 6 1 2
R:R:N95 R:R:S99 5.96 2 Yes Yes 6 5 1 1
R:R:N95 R:R:R114 4.82 2 Yes Yes 6 6 1 1
R:R:M118 R:R:N95 5.61 2 No Yes 6 6 1 1
L:L:?1 R:R:N95 18.96 2 Yes Yes 0 6 0 1
R:R:G100 R:R:S99 3.71 0 No Yes 6 5 2 1
R:R:R114 R:R:S99 6.59 2 Yes Yes 6 5 1 1
L:L:?1 R:R:S99 15.55 2 Yes Yes 0 5 0 1
R:R:F104 R:R:T103 7.78 2 Yes Yes 7 5 2 1
L:L:?1 R:R:T103 5.09 2 Yes Yes 0 5 0 1
R:R:R114 R:R:W111 8 2 Yes Yes 6 9 1 2
R:R:E115 R:R:W111 5.45 2 Yes Yes 5 9 1 2
R:R:E115 R:R:R114 3.49 2 Yes Yes 5 6 1 1
L:L:?1 R:R:R114 6.29 2 Yes Yes 0 6 0 1
R:R:E115 R:R:L189 6.63 2 Yes No 5 5 1 1
R:R:E115 R:R:Y192 7.86 2 Yes Yes 5 3 1 2
L:L:?1 R:R:E115 6.86 2 Yes Yes 0 5 0 1
L:L:?1 R:R:M118 9.76 2 Yes No 0 6 0 1
R:R:F119 R:R:Y192 4.13 2 Yes Yes 5 3 1 2
R:R:F119 R:R:Y196 10.32 2 Yes Yes 5 6 1 2
R:R:C200 R:R:F119 2.79 2 No Yes 6 5 2 1
L:L:?1 R:R:F119 4.2 2 Yes Yes 0 5 0 1
R:R:L122 R:R:W256 5.69 0 No Yes 6 8 1 2
L:L:?1 R:R:L122 8.36 2 Yes No 0 6 0 1
R:R:A165 R:R:G123 1.95 0 No No 8 5 2 1
R:R:F263 R:R:I188 2.51 2 Yes Yes 6 4 1 2
R:R:L189 R:R:Y192 8.21 2 No Yes 5 3 1 2
L:L:?1 R:R:L189 4.78 2 Yes No 0 5 0 1
R:R:Y192 R:R:Y196 4.96 2 Yes Yes 3 6 2 2
R:R:C200 R:R:Y196 2.69 2 No Yes 6 6 2 2
R:R:F263 R:R:I197 2.51 2 Yes No 6 6 1 2
R:R:F260 R:R:I201 5.02 2 Yes No 6 4 1 2
R:R:F263 R:R:I201 2.51 2 Yes No 6 4 1 2
R:R:F204 R:R:W256 4.01 2 No Yes 7 8 2 2
R:R:F204 R:R:F260 38.58 2 No Yes 7 6 2 1
R:R:L259 R:R:W256 2.28 0 No Yes 6 8 2 2
R:R:F260 R:R:W256 6.01 2 Yes Yes 6 8 1 2
R:R:F263 R:R:L259 4.87 2 Yes No 6 6 1 2
R:R:F260 R:R:F263 3.22 2 Yes Yes 6 6 1 1
L:L:?1 R:R:F260 4.2 2 Yes Yes 0 6 0 1
L:L:?1 R:R:F263 3.15 2 Yes Yes 0 6 0 1
L:L:?1 R:R:I284 2.46 2 Yes No 0 5 0 1
R:R:F119 R:R:G169 1.51 2 Yes No 5 7 1 2
L:L:?1 R:R:G123 1.48 2 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub9.00
Average Interaction Strength7.04
Average Nodes In Shell33.00
Average Hubs In Shell18.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell53.00
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
7VIF A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens (S)-FTY720-P - Gi1/Beta1/Gamma2 2.83 2022-09-28 10.1073/pnas.2117716119

A 2D representation of the interactions of J89 in 7VIF
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:K34 R:R:Y29 8.36 0 No Yes 6 7 2 1
R:R:Y110 R:R:Y29 3.97 0 No Yes 5 7 2 1
R:R:W117 R:R:Y29 4.82 2 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 15.3 0 No Yes 3 7 2 1
L:L:?1 R:R:Y29 7.08 2 Yes Yes 0 7 0 1
R:R:N101 R:R:Y98 3.49 2 Yes Yes 5 6 1 2
R:R:M124 R:R:Y98 5.99 2 Yes Yes 6 6 2 2
R:R:N101 R:R:R120 7.23 2 Yes Yes 5 6 1 2
R:R:M124 R:R:N101 11.22 2 Yes Yes 6 5 2 1
L:L:?1 R:R:N101 13.04 2 Yes Yes 0 5 0 1
L:L:?1 R:R:S105 12.96 2 Yes No 0 4 0 1
R:R:T109 R:R:Y110 3.75 0 No No 5 5 1 2
R:R:R120 R:R:T109 7.76 2 Yes No 6 5 2 1
L:L:?1 R:R:T109 3.82 2 Yes No 0 5 0 1
R:R:R120 R:R:W117 8 2 Yes Yes 6 9 2 2
R:R:E121 R:R:W117 22.9 2 Yes Yes 5 9 1 2
R:R:L195 R:R:W117 4.56 2 Yes Yes 3 9 2 2
R:R:W117 R:R:Y198 4.82 2 Yes Yes 9 4 2 2
R:R:E121 R:R:R120 5.82 2 Yes Yes 5 6 1 2
R:R:E121 R:R:L195 3.98 2 Yes Yes 5 3 1 2
R:R:E121 R:R:Y198 3.37 2 Yes Yes 5 4 1 2
L:L:?1 R:R:E121 8.01 2 Yes Yes 0 5 0 1
R:R:L297 R:R:M124 4.24 0 No Yes 5 6 1 2
R:R:F125 R:R:Y198 9.28 0 No Yes 5 4 1 2
L:L:?1 R:R:F125 14.72 2 Yes No 0 5 0 1
R:R:L128 R:R:W269 6.83 2 No Yes 6 8 1 1
L:L:?1 R:R:L128 8.36 2 Yes No 0 6 0 1
R:R:S129 R:R:S171 3.26 0 No No 6 8 1 2
R:R:L174 R:R:S129 4.5 0 No No 5 6 2 1
L:L:?1 R:R:S129 5.18 2 Yes No 0 6 0 1
R:R:F265 R:R:V132 3.93 2 Yes No 9 7 2 2
R:R:V132 R:R:W269 3.68 2 No Yes 7 8 2 1
R:R:L195 R:R:Y198 9.38 2 Yes Yes 3 4 2 2
R:R:F210 R:R:W269 12.03 0 No Yes 7 8 2 1
R:R:F265 R:R:W269 8.02 2 Yes Yes 9 8 2 1
R:R:F265 R:R:N303 6.04 2 Yes Yes 9 9 2 2
R:R:L272 R:R:W269 5.69 2 No Yes 6 8 1 1
R:R:N303 R:R:W269 6.78 2 Yes Yes 9 8 2 1
L:L:?1 R:R:W269 5.9 2 Yes Yes 0 8 0 1
L:L:?1 R:R:L272 8.36 2 Yes No 0 6 0 1
L:L:?1 R:R:L297 11.95 2 Yes No 0 5 0 1
R:R:A300 R:R:W269 2.59 0 No Yes 7 8 2 1
R:R:G106 R:R:S105 1.86 0 No No 4 4 2 1
R:R:F125 R:R:G122 1.51 0 No No 5 6 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.03
Average Nodes In Shell30.00
Average Hubs In Shell13.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell39.00
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 Links13.00
Average Number Of Links With An Hub6.67
Average Interaction Strength7.29
Average Nodes In Shell31.67
Average Hubs In Shell16.00
Average Links In Shell48.33
Average Links Mediated by Hubs In Shell45.00

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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 🔍)