Code6AD
Name2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
Synonyms2-methylthio-adenosine-5'-diphosphate
Identifier[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
FormulaC11 H17 N5 O10 P2 S
Molecular Weight473.293
SMILESCSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
PubChem121990
Formal Charge0
Total Atoms46
Total Chiral Atoms4
Total Bonds48
Total Aromatic Bonds10
Networks3
 missing image

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
4PXZ A Nucleotide P2Y P2Y12 Homo sapiens 2MeSADP - - 2.5 2014-04-30 10.1038/nature13288

A 2D representation of the interactions of 6AD in 4PXZ
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:R93 R:R:S83 3.95 1 Yes Yes 7 6 1 2
R:R:C97 R:R:R93 6.96 1 No Yes 9 7 2 1
R:R:K173 R:R:R93 7.43 0 No Yes 4 7 2 1
R:R:C175 R:R:R93 4.18 1 No Yes 9 7 1 1
L:L:?1 R:R:R93 3.77 1 Yes Yes 0 7 0 1
R:R:C175 R:R:C97 7.28 1 No No 9 9 1 2
L:L:?1 R:R:S101 3.73 1 Yes No 0 6 0 1
R:R:M160 R:R:V102 7.61 0 No No 4 6 2 1
L:L:?1 R:R:V102 7.4 1 Yes No 0 6 0 1
R:R:F252 R:R:Y105 6.19 1 Yes Yes 7 5 2 1
R:R:R256 R:R:Y105 6.17 1 Yes Yes 6 5 1 1
R:R:K280 R:R:Y105 3.58 1 Yes Yes 5 5 1 1
R:R:L284 R:R:Y105 4.69 1 No Yes 6 5 2 1
L:L:?1 R:R:Y105 35.67 1 Yes Yes 0 5 0 1
R:R:C194 R:R:Y109 17.47 0 No Yes 5 7 1 2
R:R:N159 R:R:W186 9.04 1 No Yes 5 5 1 2
R:R:N159 R:R:V190 7.39 1 No No 5 5 1 1
L:L:?1 R:R:N159 11.09 1 Yes No 0 5 0 1
R:R:K179 R:R:T163 10.51 1 Yes No 5 5 1 2
L:L:?1 R:R:C175 11.83 1 Yes No 0 9 0 1
R:R:K179 R:R:L184 4.23 1 Yes No 5 3 1 2
R:R:H187 R:R:K179 3.93 1 Yes Yes 4 5 1 1
L:L:?1 R:R:K179 7.01 1 Yes Yes 0 5 0 1
R:R:V190 R:R:W186 7.36 1 No Yes 5 5 1 2
R:R:H187 R:R:N191 6.38 1 Yes Yes 4 5 1 1
R:R:H187 R:R:Q263 11.13 1 Yes Yes 4 4 1 1
L:L:?1 R:R:H187 13.57 1 Yes Yes 0 4 0 1
L:L:?1 R:R:V190 8.33 1 Yes No 0 5 0 1
R:R:N191 R:R:R256 13.26 1 Yes Yes 5 6 1 1
R:R:N191 R:R:T260 10.24 1 Yes No 5 5 1 2
L:L:?1 R:R:N191 11.94 1 Yes Yes 0 5 0 1
L:L:?1 R:R:C194 4.93 1 Yes No 0 5 0 1
R:R:F252 R:R:R256 8.55 1 Yes Yes 7 6 2 1
R:R:F252 R:R:L284 6.09 1 Yes No 7 6 2 2
R:R:R256 R:R:Y259 6.17 1 Yes Yes 6 4 1 1
R:R:R256 R:R:T260 6.47 1 Yes No 6 5 1 2
R:R:Q263 R:R:R256 4.67 1 Yes Yes 4 6 1 1
L:L:?1 R:R:R256 6.79 1 Yes Yes 0 6 0 1
R:R:S262 R:R:Y259 3.82 0 No Yes 2 4 2 1
R:R:Q263 R:R:Y259 18.04 1 Yes Yes 4 4 1 1
R:R:F277 R:R:Y259 6.19 0 Yes Yes 4 4 2 1
R:R:K280 R:R:Y259 17.91 1 Yes Yes 5 4 1 1
L:L:?1 R:R:Y259 4.37 1 Yes Yes 0 4 0 1
L:L:?1 R:R:Q263 7.44 1 Yes Yes 0 4 0 1
R:R:E281 R:R:F277 7 0 Yes Yes 5 4 2 2
R:R:E281 R:R:K280 4.05 0 Yes Yes 5 5 2 1
L:L:?1 R:R:K280 8.76 1 Yes Yes 0 5 0 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub9.00
Average Interaction Strength9.78
Average Nodes In Shell30.00
Average Hubs In Shell16.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell44.00
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
7XXH A Nucleotide P2Y P2Y1 Homo sapiens 2MeSADP - chim(NtGi1-G11)/Beta1/Gamma2 2.9 2023-06-07 10.1093/procel/pwac025

A 2D representation of the interactions of 6AD in 7XXH
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:F51 R:R:Y111 4.13 0 No Yes 3 5 2 1
R:R:F51 R:R:T115 3.89 0 No No 3 4 2 2
R:R:F51 R:R:Y303 13.41 0 No No 3 4 2 1
R:R:L54 R:R:Y58 5.86 0 Yes Yes 6 7 2 2
R:R:L54 R:R:Y111 3.52 0 Yes Yes 6 5 2 1
R:R:L54 R:R:Q307 3.99 0 Yes Yes 6 5 2 2
R:R:R310 R:R:Y58 3.09 2 Yes Yes 5 7 1 2
R:R:L107 R:R:R128 9.72 0 No Yes 7 5 2 1
R:R:Y110 R:R:Y111 14.89 2 Yes Yes 5 5 1 1
R:R:T115 R:R:Y110 4.99 0 No Yes 4 5 2 1
R:R:W117 R:R:Y110 11.58 2 Yes Yes 8 5 2 1
R:R:R128 R:R:Y110 3.09 2 Yes Yes 5 5 1 1
R:R:C202 R:R:Y110 6.72 2 Yes Yes 9 5 2 1
L:L:?1 R:R:Y110 8.74 2 Yes Yes 0 5 0 1
R:R:R128 R:R:Y111 3.09 2 Yes Yes 5 5 1 1
R:R:R310 R:R:Y111 6.17 2 Yes Yes 5 5 1 1
L:L:?1 R:R:Y111 8.01 2 Yes Yes 0 5 0 1
R:R:T115 R:R:T201 4.71 0 No Yes 4 3 2 1
R:R:C202 R:R:W117 13.06 2 Yes Yes 9 8 2 2
R:R:C202 R:R:R128 9.75 2 Yes Yes 9 5 2 1
R:R:D204 R:R:R128 13.1 2 Yes Yes 6 5 1 1
L:L:?1 R:R:R128 4.53 2 Yes Yes 0 5 0 1
R:R:D204 R:R:H132 3.78 2 Yes No 6 5 1 2
R:R:K196 R:R:R195 17.33 0 No Yes 2 1 2 1
R:R:N197 R:R:R195 7.23 0 No Yes 4 1 2 1
R:R:R195 R:R:T201 9.06 2 Yes Yes 1 3 1 1
R:R:R195 R:R:Y203 9.26 2 Yes Yes 1 4 1 1
L:L:?1 R:R:R195 11.32 2 Yes Yes 0 1 0 1
R:R:T201 R:R:Y203 19.97 2 Yes Yes 3 4 1 1
L:L:?1 R:R:T201 3.66 2 Yes Yes 0 3 0 1
L:L:?1 R:R:Y203 10.19 2 Yes Yes 0 4 0 1
R:R:D204 R:R:T205 10.12 2 Yes Yes 6 5 1 1
R:R:D204 R:R:R310 3.57 2 Yes Yes 6 5 1 1
L:L:?1 R:R:D204 14.33 2 Yes Yes 0 6 0 1
R:R:T205 R:R:T206 4.71 2 Yes No 5 5 1 2
R:R:T205 R:R:Y214 11.24 2 Yes Yes 5 4 1 2
L:L:?1 R:R:T205 10.07 2 Yes Yes 0 5 0 1
R:R:L211 R:R:T206 4.42 0 Yes No 4 5 2 2
R:R:T206 R:R:Y214 11.24 2 No Yes 5 4 2 2
R:R:L211 R:R:R287 3.64 0 Yes Yes 4 5 2 1
R:R:N283 R:R:R287 9.64 0 No Yes 4 5 2 1
R:R:N283 R:R:Y306 8.14 0 No Yes 4 4 2 2
R:R:Q291 R:R:R287 10.51 0 No Yes 2 5 2 1
L:L:?1 R:R:R287 10.56 2 Yes Yes 0 5 0 1
R:R:Q307 R:R:Y303 19.16 2 Yes No 5 4 2 1
L:L:?1 R:R:Y303 10.92 2 Yes No 0 4 0 1
R:R:Q307 R:R:Y306 5.64 2 Yes Yes 5 4 2 2
R:R:R310 R:R:Y306 14.4 2 Yes Yes 5 4 1 2
R:R:Q307 R:R:R310 8.18 2 Yes Yes 5 5 2 1
L:L:?1 R:R:R310 3.02 2 Yes Yes 0 5 0 1
R:R:G193 R:R:Y203 2.9 0 No Yes 2 4 2 1
L:L:?1 R:R:T45 2.75 2 Yes No 0 3 0 1
R:R:S207 R:R:Y203 1.27 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub10.00
Average Interaction Strength8.17
Average Nodes In Shell32.00
Average Hubs In Shell19.00
Average Links In Shell53.00
Average Links Mediated by Hubs In Shell51.00
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
7XXI A Nucleotide P2Y P2Y12 Homo sapiens 2MeSADP - Gi2/Beta1/Gamma2 3 2023-06-07 10.1093/procel/pwac025

A 2D representation of the interactions of 6AD in 7XXI
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:R93 R:R:S83 7.91 2 Yes Yes 7 6 1 2
R:R:C97 R:R:R93 4.18 2 No Yes 9 7 2 1
R:R:C175 R:R:R93 8.36 2 No Yes 9 7 1 1
L:L:?1 R:R:R93 3.02 2 Yes Yes 0 7 0 1
R:R:C175 R:R:C97 7.28 2 No No 9 9 1 2
R:R:S101 R:R:V102 3.23 2 No Yes 6 6 1 1
R:R:S101 R:R:Y105 5.09 2 No No 6 5 1 1
L:L:?1 R:R:S101 7.46 2 Yes No 0 6 0 1
R:R:S156 R:R:V102 3.23 2 No Yes 6 6 2 1
R:R:N159 R:R:V102 2.96 2 No Yes 5 6 1 1
R:R:M160 R:R:V102 7.61 2 No Yes 4 6 2 1
L:L:?1 R:R:V102 8.33 2 Yes Yes 0 6 0 1
R:R:L284 R:R:Y105 3.52 2 Yes No 6 5 2 1
L:L:?1 R:R:Y105 26.94 2 Yes No 0 5 0 1
R:R:M108 R:R:Y109 5.99 2 Yes No 7 7 2 1
R:R:C194 R:R:Y109 10.75 0 No No 5 7 2 1
L:L:?1 R:R:Y109 10.92 2 Yes No 0 7 0 1
R:R:M160 R:R:S156 3.07 2 No No 4 6 2 2
R:R:N159 R:R:V190 2.96 2 No No 5 5 1 1
L:L:?1 R:R:N159 10.23 2 Yes No 0 5 0 1
L:L:?1 R:R:C175 3.94 2 Yes No 0 9 0 1
R:R:Q263 R:R:S176 11.55 2 Yes No 4 4 1 2
R:R:H187 R:R:K179 9.17 2 Yes Yes 4 5 1 2
R:R:V190 R:R:W186 4.9 2 No No 5 5 1 2
R:R:H187 R:R:N191 16.58 2 Yes Yes 4 5 1 1
L:L:?1 R:R:H187 11.98 2 Yes Yes 0 4 0 1
L:L:?1 R:R:V190 3.7 2 Yes No 0 5 0 1
R:R:N191 R:R:R256 6.03 2 Yes Yes 5 6 1 1
R:R:N191 R:R:T260 14.62 2 Yes No 5 5 1 2
L:L:?1 R:R:N191 6.82 2 Yes Yes 0 5 0 1
R:R:Q195 R:R:R256 3.5 0 Yes Yes 3 6 2 1
R:R:F252 R:R:R256 5.34 0 Yes Yes 7 6 2 1
R:R:F252 R:R:L284 3.65 0 Yes Yes 7 6 2 2
R:R:R256 R:R:Y259 5.14 2 Yes Yes 6 4 1 1
R:R:R256 R:R:T260 5.17 2 Yes No 6 5 1 2
R:R:Q263 R:R:R256 3.5 2 Yes Yes 4 6 1 1
L:L:?1 R:R:R256 8.3 2 Yes Yes 0 6 0 1
R:R:Q263 R:R:Y259 12.4 2 Yes Yes 4 4 1 1
R:R:F277 R:R:Y259 6.19 0 No Yes 4 4 2 1
R:R:K280 R:R:Y259 28.66 2 No Yes 5 4 1 1
L:L:?1 R:R:Y259 5.82 2 Yes Yes 0 4 0 1
L:L:?1 R:R:Q263 14.88 2 Yes Yes 0 4 0 1
L:L:?1 R:R:K280 6.13 2 Yes No 0 5 0 1
R:R:H187 R:R:T264 2.74 2 Yes No 4 3 1 2
R:R:R93 R:R:T89 2.59 2 Yes No 7 4 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.18
Average Nodes In Shell31.00
Average Hubs In Shell14.00
Average Links In Shell45.00
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 Links13.67
Average Number Of Links With An Hub8.67
Average Interaction Strength9.04
Average Nodes In Shell31.00
Average Hubs In Shell16.33
Average Links In Shell48.33
Average Links Mediated by Hubs In Shell44.67

missing image


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 🔍)