CodeML5
Name{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
Synonyms
Identifier[(3R)-3-azanyl-4-[(3-hexylphenyl)amino]-4-oxidanylidene-butyl]phosphonic acid
FormulaC16 H27 N2 O4 P
Molecular Weight342.37
SMILESCCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
PubChem6857802
Formal Charge0
Total Atoms50
Total Chiral Atoms1
Total Bonds50
Total Aromatic Bonds6
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
3V2W A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens PubChem 51892645 - - 3.35 2012-02-15 10.1126/science.1215904

A 2D representation of the interactions of ML5 in 3V2W
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 5.97 1 No Yes 6 7 1 1
R:R:T109 R:R:Y29 6.24 0 No Yes 5 7 2 1
R:R:Y110 R:R:Y29 5.96 0 No Yes 5 7 2 1
R:R:W117 R:R:Y29 10.61 1 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 20.86 0 No Yes 3 7 2 1
L:L:?1 R:R:Y29 8.79 1 Yes Yes 0 7 0 1
L:L:?1 R:R:K34 5.77 1 Yes No 0 6 0 1
R:R:N101 R:R:Y98 9.3 1 Yes Yes 5 6 1 2
R:R:M124 R:R:Y98 5.99 0 No Yes 6 6 1 2
R:R:N101 R:R:S105 7.45 1 Yes No 5 4 1 2
R:R:E121 R:R:N101 5.26 1 Yes Yes 5 5 1 1
L:L:?1 R:R:N101 12.17 1 Yes Yes 0 5 0 1
R:R:R120 R:R:S105 3.95 1 Yes No 6 4 2 2
R:R:R120 R:R:T109 7.76 1 Yes No 6 5 2 2
R:R:R120 R:R:W117 10 1 Yes Yes 6 9 2 2
R:R:E121 R:R:W117 8.72 1 Yes Yes 5 9 1 2
R:R:W117 R:R:Y198 6.75 1 Yes Yes 9 4 2 2
R:R:E121 R:R:R120 12.79 1 Yes Yes 5 6 1 2
L:L:?1 R:R:E121 14.45 1 Yes Yes 0 5 0 1
L:L:?1 R:R:M124 15.42 1 Yes No 0 6 0 1
R:R:F125 R:R:Y198 14.44 1 No Yes 5 4 1 2
R:R:F125 R:R:Y202 10.32 1 No Yes 5 7 1 2
L:L:?1 R:R:F125 15.77 1 Yes No 0 5 0 1
R:R:L128 R:R:W269 17.08 0 No Yes 6 8 2 1
R:R:Y198 R:R:Y202 7.94 1 Yes Yes 4 7 2 2
R:R:F265 R:R:W269 14.03 1 Yes Yes 9 8 2 1
R:R:F265 R:R:N303 8.46 1 Yes No 9 9 2 2
R:R:F273 R:R:W269 8.02 0 Yes Yes 6 8 2 1
R:R:A300 R:R:W269 10.37 0 No Yes 7 8 2 1
R:R:N303 R:R:W269 5.65 1 No Yes 9 8 2 1
L:L:?1 R:R:W269 5.43 1 Yes Yes 0 8 0 1
R:R:L272 R:R:L297 4.15 0 No No 6 5 2 1
R:R:E294 R:R:R292 10.47 1 No No 3 4 1 2
R:R:E294 R:R:L297 7.95 1 No No 3 5 1 1
L:L:?1 R:R:E294 6.32 1 Yes No 0 3 0 1
L:L:?1 R:R:L297 17.93 1 Yes No 0 5 0 1
R:R:A97 R:R:M124 1.61 0 No No 4 6 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength11.34
Average Nodes In Shell27.00
Average Hubs In Shell12.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell33.00
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
3V2Y A Lipid Lysophospholipid (S1P) S1P1 Homo sapiens PubChem 51892645 - - 2.8 2012-02-15 10.1126/science.1215904

A 2D representation of the interactions of ML5 in 3V2Y
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 7.17 1 No Yes 6 7 2 1
R:R:T109 R:R:Y29 4.99 0 No Yes 5 7 2 1
R:R:Y110 R:R:Y29 6.95 0 No Yes 5 7 2 1
R:R:W117 R:R:Y29 8.68 1 Yes Yes 9 7 2 1
R:R:P196 R:R:Y29 20.86 1 No Yes 3 7 2 1
L:L:?1 R:R:Y29 7.99 1 Yes Yes 0 7 0 1
R:R:K34 R:R:P196 5.02 1 No No 6 3 2 2
R:R:N101 R:R:Y98 6.98 1 Yes Yes 5 6 1 2
R:R:M124 R:R:Y98 5.99 0 No Yes 6 6 1 2
R:R:N101 R:R:R120 7.23 1 Yes Yes 5 6 1 1
R:R:E121 R:R:N101 6.57 1 Yes Yes 5 5 1 1
L:L:?1 R:R:N101 9.36 1 Yes Yes 0 5 0 1
R:R:R120 R:R:T109 6.47 1 Yes No 6 5 1 2
R:R:L112 R:R:R120 4.86 0 No Yes 5 6 2 1
R:R:R120 R:R:W117 12 1 Yes Yes 6 9 1 2
R:R:E121 R:R:W117 7.63 1 Yes Yes 5 9 1 2
R:R:W117 R:R:Y198 4.82 1 Yes Yes 9 4 2 2
R:R:E121 R:R:R120 12.79 1 Yes Yes 5 6 1 1
L:L:?1 R:R:R120 5.8 1 Yes Yes 0 6 0 1
L:L:?1 R:R:E121 18.97 1 Yes Yes 0 5 0 1
L:L:?1 R:R:M124 14.45 1 Yes No 0 6 0 1
R:R:F125 R:R:Y198 13.41 1 Yes Yes 5 4 1 2
R:R:F125 R:R:Y202 4.13 1 Yes Yes 5 7 1 2
R:R:C206 R:R:F125 4.19 1 No Yes 6 5 2 1
L:L:?1 R:R:F125 14.94 1 Yes Yes 0 5 0 1
R:R:F210 R:R:L128 4.87 0 Yes No 7 6 2 1
R:R:L128 R:R:W269 15.94 0 No Yes 6 8 1 2
L:L:?1 R:R:L128 4.72 1 Yes No 0 6 0 1
R:R:C206 R:R:Y202 9.41 1 No Yes 6 7 2 2
L:L:?1 R:R:E294 4.52 1 Yes No 0 3 0 1
L:L:?1 R:R:L297 19.81 1 Yes No 0 5 0 1
L:L:?1 R:R:S105 4.09 1 Yes No 0 4 0 1
R:R:G106 R:R:S105 3.71 0 No No 4 4 2 1
R:R:A97 R:R:M124 1.61 0 No No 4 6 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.46
Average Nodes In Shell25.00
Average Hubs In Shell12.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell31.00
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 Links9.50
Average Number Of Links With An Hub4.50
Average Interaction Strength10.90
Average Nodes In Shell26.00
Average Hubs In Shell12.00
Average Links In Shell35.50
Average Links Mediated by Hubs In Shell32.00

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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 🔍)